High-pressure phases of group-IV, III–V, and II–VI compounds

Advances in the accuracy and efficiency of first-principles electronic structure calculations have allowed detailed studies of the energetics of materials under high pressures. At the same time, improvements in the resolution of powder x-ray diffraction experiments and more sophisticated methods of data analysis have revealed the existence of many new and unexpected high-pressure phases. The most complete set of theoretical and experimental data obtained to date is for the group-IVA elements and the group-IIIA--VA and IIB--VIA compounds. Here the authors review the currently known structures and high-pressure behavior of these materials and the theoretical work that has been done on them. The capabilities of modern first-principles methods are illustrated by a full comparison with the experimental data.

[1]  M. Mezouar,et al.  Observation of the high-pressure Pmma phase in InAs: A combined X-ray absorption and diffraction study , 2003 .

[2]  A. Muñoz,et al.  Theoretical study of ZnS under high pressure , 2003 .

[3]  Walter R. L. Lambrecht,et al.  Changes of the geometry and band structure of SiC along the orthorhombic high-pressure transition path between the zinc-blende and rocksalt structures , 2002 .

[4]  H. Stokes,et al.  Procedure for obtaining microscopic mechanisms of reconstructive phase transitions in crystalline solids , 2002 .

[5]  J. Camacho,et al.  Vibrational properties of ZnTe at high pressures , 2002 .

[6]  S. De Panfilis,et al.  High Pressure X-Ray Absorption and Diffraction Study of InAs , 2002 .

[7]  A. Polian,et al.  Cinnabar phase in ZnSe at high pressure , 2001 .

[8]  D. Allan,et al.  New high-pressure phase of GaSb , 2001 .

[9]  M. Catti,et al.  Orthorhombic intermediate state in the zinc blende to rocksalt transformation path of SiC at high pressure. , 2001, Physical review letters.

[10]  W. Holzapfel,et al.  Equations of State for Cu, Ag, and Au for Wide Ranges in Temperature and Pressure up to 500 GPa and Above , 2001 .

[11]  G. Ackland.  Two disordered phases of the beta-tin structure in binary semiconductors. , 2001, Physical review letters.

[12]  J. Szeftel,et al.  Pressure-induced structural sequence in silicon: Diamond to β-tin to Imma , 2001 .

[13]  O. Shimomura,et al.  High-pressure phase transitions in AlSb , 2001 .

[14]  G. Ackland.  High-pressure phases of group IV and III-V semiconductors , 2001 .

[15]  C. Cheng,et al.  Thermodynamics of uniaxial phase transition:Ab initiostudy of the diamond-to-β-tin transition in Si and Ge , 2001 .

[16]  R. Needs,et al.  High-pressure phases of germanium , 2001 .

[17]  Stefano de Gironcoli,et al.  Phonons and related crystal properties from density-functional perturbation theory , 2000, cond-mat/0012092.

[18]  R. Needs,et al.  Comparative Study of Novel Structures in Silicon and Germanium , 2001 .

[19]  Jianzhong Zhang,et al.  Pressure-induced Softening of Shear Modes in ZnO , 2001 .

[20]  S. Qadri,et al.  The effect of particle size on the structural transitions in zinc sulfide , 2001 .

[21]  R. Needs,et al.  Quantum Monte Carlo simulations of solids , 2001 .

[22]  Angel Rubio,et al.  Theoretical study of the relative stability of structural phases in group-III nitrides at high pressures , 2000 .

[23]  M. Cohen,et al.  Theoretical prediction of the high-pressure phase Ge-Cmca , 2000 .

[24]  K. Syassen,et al.  High-pressure Cmca and hcp phases of germanium , 2000 .

[25]  G. Ackland,et al.  Computational analysis of the high-pressure structures of InSb , 2000 .

[26]  Jianzhong Zhang,et al.  New phase boundary and high-pressure thermoelasticity of ZnO , 2000 .

[27]  James A. Snyder,et al.  LDA and GGA calculations for high-pressure phase transitions in ZnO and MgO , 2000 .

[28]  A. Qteish.  Self-interaction-corrected local density approximation pseudopotential calculations of the structural phase transformations of ZnO and ZnS under high pressure , 2000 .

[29]  Nakano,et al.  Molecular dynamics simulation of structural transformation in silicon carbide under pressure , 2000, Physical review letters.

[30]  J. Jiang,et al.  Structural stability in nanocrystalline ZnO , 2000 .

[31]  L. Beaulieu,et al.  Pressure-induced structural changes in ZnS , 2000 .

[32]  A. Qteish,et al.  Stability and structural properties of the SC16 phase of ZnS under high pressure , 2000 .

[33]  A. Qteish,et al.  Ab initio study of the phase transformations of ZnSe under high pressure: stability of the cinnabar and SC16 phases , 2000 .

[34]  K. Syassen,et al.  Electronic structure and bonding in the Cmca phases of Si and Cs , 2000 .

[35]  ed. Hugues DreyssouA.  Electronic structure and physical properties of solids , 2000 .

[36]  R. Ahuja,et al.  Theoretical high-pressure studies of silicon VI , 1999 .

[37]  D. Frost,et al.  Grain-size effect on pressure-induced semiconductor-to-metal transition in ZnS , 1999 .

[38]  K. Syassen,et al.  The crystal structure of rubidium-VI near 50 GPa , 1999 .

[39]  A. Zunger,et al.  INSTABILITY OF THE HIGH-PRESSURE CSCL STRUCTURE IN MOST III-V SEMICONDUCTORS , 1999 .

[40]  B. Bouhafs,et al.  Competition between the ionic and covalent character in the series of boron compounds BP, BAs, and BSb , 1999 .

[41]  T. Kondo,et al.  Phase transition and EOS of zinc sulfide (ZnS) under shock and static compressions up to 135 GPa , 1999 .

[42]  M. Methfessel,et al.  The intermediate high-pressure phase of silicon , 1999 .

[43]  Y. Gupta,et al.  Picosecond Electronic Spectroscopy to Determine the Transformation Mechanism for the Pressure-Induced Phase Transition in Shocked CdS , 1999 .

[44]  Georg Kresse,et al.  Ab initio calculation of the lattice dynamics and phase diagram of boron nitride , 1999 .

[45]  W. Holzapfel,et al.  Refined phase diagram of boron nitride , 1999 .

[46]  Catherine Stampfl,et al.  Density-functional calculations for III-V nitrides using the local-density approximation and the generalized gradient approximation , 1999 .

[47]  K. Syassen,et al.  Crystal Structure of the High-Pressure Phase Silicon VI , 1999 .

[48]  T. Kikegawa,et al.  Phase transition of ZnO under high pressure and temperature , 1999 .

[49]  J. Itié,et al.  X‐Ray Diffraction Measurements in GaSb under High Pressure and Temperature , 1999 .

[50]  M. Mezouar,et al.  High Pressure and Temperature X‐Ray Diffraction Studies on CdTe , 1999 .

[51]  M. Mezouar,et al.  The Effect of Micro‐Strain and Pressure Medium on the High‐Pressure Phase of GaSb , 1999 .

[52]  B. Sundqvist.  Fullerenes under high pressures , 1999 .

[53]  R. Needs,et al.  AlX (X = As, P, Sb) Compounds under Pressure , 1999 .

[54]  D. Strauch,et al.  Temperature and Dynamical Effects on the High-Pressure Cubic-Diamond ? ?-Tin Phase Transition in Si and Ge , 1999 .

[55]  R. Needs,et al.  High‐Pressure Cinnabar‐Like Phases in III–V Compounds , 1999 .

[56]  A. Zunger,et al.  Theory of Systematic Absence of NaCl-Type ( β-Sn-Type) High Pressure Phases in Covalent (Ionic) Semiconductors , 1999 .

[57]  N. Christensen,et al.  Solids under Pressure. Ab Initio Theory , 1999 .

[58]  S. Desgreniers,et al.  High-density phases of ZnO: Structural and compressive parameters , 1998 .

[59]  R. Pandey,et al.  Compressibility of the high-pressure rocksalt phase of ZnO , 1998 .

[60]  K. Syassen,et al.  Crystal Structure of Cesium-V , 1998 .

[61]  B. Bouhafs,et al.  First-principles study of structural and electronic properties of BSb , 1998 .

[62]  D. Allan,et al.  OBSERVATION OF A SIMPLE-CUBIC PHASE OF GAAS WITH A 16-ATOM BASIS (SC16) , 1998 .

[63]  A. Qteish,et al.  The instability of the cinnabar phase of ZnS under high pressure , 1998 .

[64]  R. Ahuja,et al.  Elastic and high pressure properties of ZnO , 1998 .

[65]  J. Leger,et al.  The TlI-type structure of the high-pressure phase of NaBr and NaI; pressure-volume behaviour to 40 GPa , 1998 .

[66]  Stefano de Gironcoli,et al.  alpha beta phase transition in tin: A theoretical study based on density-functional perturbation theory , 1998 .

[67]  R. Needs,et al.  Theoretical study of the cinnabar phases in GaAs and GaP , 1998 .

[68]  G. Ackland,et al.  STABILITY AND ELECTRONIC STRUCTURE OF THE CINNABAR PHASE IN GAAS , 1998 .

[69]  Ding-sheng Wang,et al.  Application of Green's-function technique to the calculation of multiphoton absorption coefficients of crystalline solids , 1998 .

[70]  M. Cardona,et al.  Effect of pressure on the crystal structure, vibrational modes, and electronic excitations of HgO , 1998 .

[71]  M. McMahon,et al.  Chapter 3 Structural Transitions in the Group IV, III-V, and II-VI Semiconductors under Pressure , 1998 .

[72]  D. Medlin,et al.  Review of advances in cubic boron nitride film synthesis , 1997 .

[73]  O. Shimomura,et al.  Equation of state of the rocksalt phase of III V nitrides to 72 GPa or higher , 1997 .

[74]  M. McMahon,et al.  NONEXISTENCE OF THE DIATOMIC BETA -TIN STRUCTURE , 1997 .

[75]  R. Martin,et al.  APPLICATIONS OF THE GENERALIZED-GRADIENT APPROXIMATION TO ATOMS, CLUSTERS,AND SOLIDS , 1997 .

[76]  J. Ihm,et al.  Ab initio pseudopotential study of the structural and electronic properties of ZnTe under high pressure , 1997 .

[77]  Á. Rubio,et al.  Ab initio calculations of the pressure-induced structural phase transitionsfor four II-VI compounds , 1997 .

[78]  M. McMahon,et al.  OBSERVATION OF A CINNABAR PHASE IN GAAS AT HIGH PRESSURE , 1997 .

[79]  Steven G. Louie,et al.  Ab initio study of silicon in the R8 phase , 1997 .

[80]  Richard J. Needs,et al.  THEORETICAL STUDY OF THE HIGH-PRESSURE PHASE STABILITY OF GAP, INP, AND INAS , 1997 .

[81]  T. Kobayashi,et al.  Shock compression of 6H polytype SiC to 160 GPa , 1997 .

[82]  K. Albe.  Theoretical study of boron nitride modifications at hydrostatic pressures , 1997 .

[83]  Bernd G. Pfrommer,et al.  Relaxation of Crystals with the Quasi-Newton Method , 1997 .

[84]  V. Flambaum,et al.  Distribution of occupation numbers in finite Fermi systems and role of interaction in chaos and thermalization , 1996, cond-mat/9610178.

[85]  R. Ahuja,et al.  A Theoretical Study of the Pressure‐Induced Structural Phase Transition in CdTe , 1997 .

[86]  Martin,et al.  Phase diagram of carbon at high pressures and temperatures. , 1996, Physical review. B, Condensed matter.

[87]  Tateyama,et al.  Constant-pressure first-principles studies on the transition states of the graphite-diamond transformation. , 1996, Physical review. B, Condensed matter.

[88]  M. Mezouar,et al.  Phase Diagram of InSb at High Pressures and Temperatures , 1996 .

[89]  M. McMahon,et al.  New Structural Systematics in the II–VI, III–V, and Group-IV Semiconductors at High Pressure , 1996 .

[90]  High Pressure Stability in III–V and II‐VI Binary Compounds and the Cmcm Phase A Theoretical Study , 1996 .

[91]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[92]  Besson,et al.  Isostructural phase transition in InN wurtzite. , 1996, Physical review. B, Condensed matter.

[93]  Liu,et al.  "Hidden" High-to-Low Cristobalite Type Transition in HgSe and HgTe at High Pressure. , 1996, Physical review letters.

[94]  Nelmes Rj,et al.  Identity of InSb-II and InSb-III. , 1996 .

[95]  Westerhoff,et al.  High-pressure Raman scattering of the stretching mode in nitrogen along the 300-K isotherm. , 1996, Physical review. B, Condensed matter.

[96]  N. Wright,et al.  Observation and modelling of preferred orientation in two-dimensional powder patterns. , 1996, Journal of synchrotron radiation.

[97]  Steiner,et al.  Lattice dynamics and hyperfine interactions in ZnO and ZnSe at high external pressures. , 1996, Physical review. B, Condensed matter.

[98]  Ab initio pseudopotential study of the structural phase transformations of ZnS under high pressure. , 1996, Physical review. B, Condensed matter.

[99]  Lee,et al.  Microscopic study of the pressure-induced structural phase transition of ZnTe. , 1996, Physical review. B, Condensed matter.

[100]  Tosatti,et al.  SC4: A metallic phase of carbon at terapascal pressures. , 1996, Physical review. B, Condensed matter.

[101]  Allan,et al.  Imma phase of germanium at ~80 GPa. , 1996, Physical review. B, Condensed matter.

[102]  Allan,et al.  High-pressure crystal structure of HgTe-IV. , 1996, Physical review. B, Condensed matter.

[103]  Car,et al.  Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids. , 1996, Physical review. B, Condensed matter.

[104]  M. Eremets.  High Pressure Experimental Methods , 1996 .

[105]  W. G. Marshall,et al.  High pressure neutron diffraction using the paris-edinburgh cell: Experimental possibilities and future prospects , 1996 .

[106]  M. Petersilka,et al.  DENSITY FUNCTIONAL THEORY OF TIME-DEPENDENT PHENOMENA , 1996 .

[107]  Caldarelli,et al.  Quenched disorder, memory, and self-organization. , 1996, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[108]  H. Mao,et al.  The pressure-temperature phase and transformation diagram for carbon; updated through 1994 , 1996 .

[109]  Arora,et al.  High-pressure phase transitions in Zn1-xMnxSe: A Raman-scattering and photoluminescence study. , 1995, Physical review. B, Condensed matter.

[110]  Muñoz,et al.  First-principles pseudopotential study of the phase stability of the III-V semiconductors GaAs and AlAs. , 1995, Physical review. B, Condensed matter.

[111]  L. Gerward,et al.  The high-pressure phase of zincite. , 1995, Journal of synchrotron radiation.

[112]  Tse,et al.  Theoretical study on the high-pressure phase transformation in ZnSe. , 1995, Physical review. B, Condensed matter.

[113]  Clark,et al.  Structure and properties of silicon XII: A complex tetrahedrally bonded phase. , 1995, Physical review. B, Condensed matter.

[114]  Scheffler,et al.  Application of generalized gradient approximations: The diamond- beta -tin phase transition in Si and Ge. , 1995, Physical Review B (Condensed Matter).

[115]  Goovaerts,et al.  Temperature variation of the ESR parameters of the self-trapped-electron center in PbCl2. , 1995, Physical review. B, Condensed matter.

[116]  E. Tosatti,et al.  Pressure-Induced Transformation Path of Graphite to Diamond. , 1995, Physical review letters.

[117]  Needs,et al.  First-principles pseudopotential study of the structural phases of silicon. , 1995, Physical review. B, Condensed matter.

[118]  Wright,et al.  Pressure evolution of the cinnabar phase of HgTe. , 1995, Physical review. B, Condensed matter.

[119]  Nelson,et al.  Consistent structural properties for AlN, GaN, and InN. , 1995, Physical review. B, Condensed matter.

[120]  Popova,et al.  Nonequilibrium phase transitions and amorphization in Si, Si/GaAs, Ge, and Ge/GaSb at the decompression of high-pressure phases. , 1995, Physical review. B, Condensed matter.

[121]  Car,et al.  Ab initio molecular dynamics study of first-order phase transitions: melting of silicon. , 1995, Physical review letters.

[122]  R. G. Greene,et al.  High pressure X-ray and Raman study of ZnSe , 1995 .

[123]  D. Allan,et al.  Structural studies of II-VI semiconductors at high pressure , 1995 .

[124]  R. G. Greene,et al.  High pressure structural study of AlSb to 50 GPa , 1995 .

[125]  J. Loveday,et al.  Structural studies of III–V and group IV semiconductors at high pressure , 1995 .

[126]  Klein,et al.  Pressure-induced phase transformations in AlAs: Comparison between ab initio theory and experiment. , 1995, Physical review. B, Condensed matter.

[127]  McMahon,et al.  Ordered superstructure of InSb-IV. , 1995, Physical review letters.

[128]  Blöchl,et al.  Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.

[129]  R. G. Greene,et al.  High pressure study of AlP: Transformation to a metallic NiAs phase , 1994 .

[130]  Hafner,et al.  Ab initio calculation of the structural and electronic properties of carbon and boron nitride using ultrasoft pseudopotentials. , 1994, Physical review. B, Condensed matter.

[131]  Luo,et al.  Pressure Induced Metastable Amorphization of BAs: Evidence for a Kinetically Frustrated Phase Transformation. , 1994, Physical review letters.

[132]  M. McMahon,et al.  High-pressure powder diffraction on synchrotron sources. , 1994, Journal of synchrotron radiation.

[133]  Allan,et al.  Crystal structure of ZnTe III at 16 GPa. , 1994, Physical review letters.

[134]  Clark,et al.  Tetrahedral structures and phase transitions in III-V semiconductors. , 1994, Physical review. B, Condensed matter.

[135]  S. Hull,et al.  High-pressure polymorphism of the copper(I) halides: A neutron-diffraction study to ~10 GPa. , 1994, Physical review. B, Condensed matter.

[136]  Christensen,et al.  Optical and structural properties of III-V nitrides under pressure. , 1994, Physical review. B, Condensed matter.

[137]  Nelson,et al.  Explicit treatment of the gallium 3d electrons in GaN using the plane-wave pseudopotential method. , 1994, Physical review. B, Condensed matter.

[138]  Allan,et al.  Pressure dependence of the Imma phase of silicon. , 1994, Physical review. B, Condensed matter.

[139]  Kieffer.  Mechanical degradation and viscous dissipation in B2O3. , 1994, Physical review. B, Condensed matter.

[140]  M. Parrinello,et al.  Structural Phase Transformations via First-Principles Simulation , 1994 .

[141]  Luo,et al.  Phase transformation of AlAs to NiAs structure at high pressure. , 1994, Physical review letters.

[142]  A. Ruoff,et al.  NEW CRYSTAL STRUCTURE OF INDIUM NITRIDE: A PRESSURE-INDUCED ROCKSALT PHASE , 1994 .

[143]  Reid,et al.  Theoretical study of high-density phases of covalent semiconductors. I. Ab initio treatment. , 1994, Physical review. B, Condensed matter.

[144]  M. Cohen,et al.  Prediction of an orthorhombic phase of germanium , 1994 .

[145]  Ueno,et al.  Stability of the wurtzite-type structure under high pressure: GaN and InN. , 1994, Physical review. B, Condensed matter.

[146]  David J. Singh.  Planewaves, Pseudopotentials, and the LAPW Method , 1993 .

[147]  Wolf,et al.  Crystal instabilities at finite strain. , 1993, Physical review letters.

[148]  Needs,et al.  First-principles calculations of the structural properties, stability, and band structure of complex tetrahedral phases of germanium: ST12 and BC8. , 1993, Physical review. B, Condensed matter.

[149]  Allan,et al.  Phase transitions in CdTe to 5 GPa. , 1993, Physical review. B, Condensed matter.

[150]  Wright,et al.  Crystal structure of the cinnabar phase of HgTe. , 1993, Physical review. B, Condensed matter.

[151]  Ueno,et al.  Pressure-induced phase transition in SiC. , 1993, Physical review. B, Condensed matter.

[152]  Allan,et al.  Stability and crystal structure of BC8 germanium. , 1993, Physical review. B, Condensed matter.

[153]  Gauthier,et al.  ZnTe at high pressure: X-ray-absorption spectroscopy and x-ray-diffraction studies. , 1993, Physical review. B, Condensed matter.

[154]  Hess,et al.  Hartree-Fock study of phase changes in ZnO at high pressure. , 1993, Physical review. B, Condensed matter.

[155]  Christensen,et al.  Density-functional calculations of the structural properties of tin under pressure. , 1993, Physical review. B, Condensed matter.

[156]  K. Kunc,et al.  Structure and static properties of indium nitride at low and moderate pressures , 1993 .

[157]  A. Ruoff,et al.  BP at megabar pressures and its equation of state to 110 GPa , 1993 .

[158]  R. Evarestov,et al.  Site Symmetry in Crystals: Theory and Applications , 1993 .

[159]  Allan,et al.  Observation of a high-pressure cinnabar phase in CdTe. , 1993, Physical review. B, Condensed matter.

[160]  A. Ruoff,et al.  Pressure‐induced rocksalt phase of aluminum nitride: A metastable structure at ambient condition , 1993 .

[161]  McMahon,et al.  New high-pressure phase of Si. , 1993, Physical review. B, Condensed matter.

[162]  Pandey,et al.  Ab initio high-pressure structural and electronic properties of ZnS. , 1993, Physical review. B, Condensed matter.

[163]  Guo,et al.  Structural and electronic properties of InSb under pressure. , 1993, Physical review. B, Condensed matter.

[164]  Christensen,et al.  Calculated structural phase transitions of aluminum nitride under pressure. , 1993, Physical review. B, Condensed matter.

[165]  García,et al.  First-principles ionicity scales. I. Charge asymmetry in the solid state. , 1993, Physical review. B, Condensed matter.

[166]  García,et al.  First-principles ionicity scales. II. Structural coordinates from atomic calculations. , 1993, Physical review. B, Condensed matter.

[167]  Scheffler,et al.  Electronic and structural properties of GaN by the full-potential linear muffin-tin orbitals method: The role of the d electrons. , 1992, Physical review. B, Condensed matter.

[168]  III–V Semiconducting Nitrides: Physical Properties under Pressure , 1993 .

[169]  Crain,et al.  Phase transitions in InSb at pressures up to 5 GPa. , 1993, Physical review. B, Condensed matter.

[170]  T. Arias,et al.  Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co , 1992 .

[171]  H. Olijnyk.  Pressure dependence of Raman phonons of metallic -Sn , 1992 .

[172]  Weinstein,et al.  Forward and reverse high-pressure transitions in bulklike AlAs and GaAs epilayers. , 1992, Physical review. B, Condensed matter.

[173]  Olijnyk.  Raman scattering in metallic Si and Ge up to 50 GPa. , 1992, Physical review letters.

[174]  T. Kikegawa,et al.  Application of an imaging plate to high‐pressure x‐ray study with a diamond anvil cell (invited) , 1992 .

[175]  J. T. Devreese,et al.  High pressure structural phase transformation in gallium nitride , 1992 .

[176]  Perlin,et al.  Raman scattering and x-ray-absorption spectroscopy in gallium nitride under high pressure. , 1992, Physical review. B, Condensed matter.

[177]  McMahan,et al.  Atmospheric-pressure stability of energetic phases of carbon. , 1991, Physical review. B, Condensed matter.

[178]  Devreese,et al.  High-pressure properties of wurtzite- and rocksalt-type aluminum nitride. , 1991, Physical review. B, Condensed matter.

[179]  Chang,et al.  First-principles study of the structural properties of Sn under pressure. , 1991, Physical review. B, Condensed matter.

[180]  González,et al.  High-pressure phase transition and phase diagram of gallium arsenide. , 1991, Physical review. B, Condensed matter.

[181]  Theodore D. Moustakas,et al.  Epitaxial growth of zinc blende and wurtzitic gallium nitride thin films on (001) silicon , 1991 .

[182]  Broughton,et al.  New low-energy crystal structure for silicon. , 1991, Physical review letters.

[183]  Cohen,et al.  Theoretical study of high-pressure phases of tin. , 1991, Physical review. B, Condensed matter.

[184]  Liu,et al.  Theory of high-pressure phases of Pb. , 1991, Physical review. B, Condensed matter.

[185]  R. Dreizler,et al.  Density Functional Theory: An Approach to the Quantum Many-Body Problem , 1991 .

[186]  A. Campbell,et al.  Equations of state and optical properties of the high pressure phase of zinc sulfide , 1991 .

[187]  Christensen,et al.  Cubic ZnS under pressure: Optical-absorption edge, phase transition, and calculated equation of state. , 1990, Physical review. B, Condensed matter.

[188]  H. Mao,et al.  High-pressure phase transition and equation of state of lead to 238 GPa , 1990 .

[189]  D. Vanderbilt,et al.  Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.

[190]  Ruoff,et al.  bcc lead at 109 GPa: Diffraction studies to 208 GPa. , 1990, Physical review. B, Condensed matter.

[191]  M. Akaishi,et al.  High Pressure Synthesis of Rocksalt Type of AlN , 1990 .

[192]  E. Gross,et al.  Density-Functional Theory , 1990 .

[193]  Fontaine,et al.  High-pressure phase transition in gallium phosphide: An x-ray-absorption spectroscopy study. , 1989, Physical review. B, Condensed matter.

[194]  Rodríguez,et al.  Fast full-potential calculations with a converged basis of atom-centered linear muffin-tin orbitals: Structural and dynamic properties of silicon. , 1989, Physical review. B, Condensed matter.

[195]  R. O. Jones,et al.  The density functional formalism, its applications and prospects , 1989 .

[196]  Ruoff,et al.  Tin at high pressure: An energy-dispersive x-ray-diffraction study to 120 GPa. , 1989, Physical review. B, Condensed matter.

[197]  Christensen,et al.  Calculated optical and structural properties of InP under pressure. , 1989, Physical review. B, Condensed matter.

[198]  Warren E. Pickett,et al.  Pseudopotential methods in condensed matter applications , 1989 .

[199]  Ruoff,et al.  Structural phase transitions in GaAs to 108 GPa. , 1989, Physical review. B, Condensed matter.

[200]  Zhang,et al.  Theory of the structure of high-pressure GaAs II. , 1989, Physical review. B, Condensed matter.

[201]  Zeng,et al.  Anisotropic broadening of the linewidth in the EPR spectra of Cr3+ ions in various doped yttrium aluminum garnet single crystals. , 1989, Physical review. B, Condensed matter.

[202]  Cohen,et al.  Ab initio study of graphite --> diamondlike transitions in BN. , 1988, Physical review. B, Condensed matter.

[203]  V. Heine,et al.  Inter-layer interactions and the origin of SiC polytypes , 1988 .

[204]  Arora,et al.  Raman-scattering study of the high-pressure phase transition in Zn1-xMnxSe. , 1988, Physical review. B, Condensed matter.

[205]  Lam,et al.  Theoretical study of BN, BP, and BAs at high pressures. , 1987, Physical review. B, Condensed matter.

[206]  Ruoff,et al.  Phase transitions in GaSb to 110 GPa (1.1 Mbar). , 1987, Physical review. B, Condensed matter.

[207]  Louie,et al.  High-pressure structural and electronic properties of carbon. , 1987, Physical review. B, Condensed matter.

[208]  Jingzhu Hu,et al.  A new high pressure phase of CdTe , 1987 .

[209]  González,et al.  Electrical properties of semimetallic silicon III and semiconductive silicon IV at ambient pressure. , 1987, Physical review letters.

[210]  Biswas,et al.  Stability and electronic properties of complex structures of silicon and carbon under pressure: Density-functional calculations. , 1987, Physical review. B, Condensed matter.

[211]  Vogl,et al.  Simple model for structural properties and crystal stability of sp-bonded solids. , 1987, Physical review. B, Condensed matter.

[212]  Chang,et al.  Ab initio pseudopotential study of structural and high-pressure properties of SiC. , 1987, Physical review. B, Condensed matter.

[213]  Spain.,et al.  Equation of state of InP to 19 GPa. , 1987, Physical review. B, Condensed matter.

[214]  Zhang,et al.  High-pressure phases of III-V zinc-blende semiconductors. , 1987, Physical review. B, Condensed matter.

[215]  Weinstein,et al.  Phase transitions in AlAs/GaAs superlattices under high pressure. , 1987, Physical review letters.

[216]  V. Heine,et al.  Confirmation of an ANNNI-Like Model for Polytypism in SiC , 1987 .

[217]  Chang,et al.  First-principles study of the structural properties of Ge. , 1986, Physical review. B, Condensed matter.

[218]  Christensen,et al.  First-principles theory of tetrahedral bonding and crystal structure of lead. , 1986, Physical review. B, Condensed matter.

[219]  Spain,et al.  Crystal data for high-pressure phases of silicon. , 1986, Physical review. B, Condensed matter.

[220]  Ian L. Spain,et al.  New metastable phases of silicon , 1986 .

[221]  Cohen,et al.  Pseudopotential total-energy study of the transition from rhombohedral graphite to diamond. , 1986, Physical review. B, Condensed matter.

[222]  Spain,et al.  Germanium at high pressures. , 1986, Physical review. B, Condensed matter.

[223]  Chang,et al.  Phase transition studies of germanium to 1.25 Mbar. , 1986, Physical review letters.

[224]  Christensen Ne.  Calculated equation of state of InAs. , 1986 .

[225]  Ming Liu,et al.  Compressions and phase transitions of tin to half a megabar , 1986 .

[226]  Car,et al.  Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.

[227]  M. Cardona,et al.  PRESSURE DEPENDENCE OF THE LOWEST DIRECT ABSORPTION EDGE OF ZnSe , 1985 .

[228]  Chang,et al.  Solid-solid phase transitions and soft phonon modes in highly condensed Si. , 1985, Physical review. B, Condensed matter.

[229]  Ruoff,et al.  High-pressure phase transitions and equation of state of the III-V compound InAs up to 27 GPa. , 1985, Physical review. B, Condensed matter.

[230]  Huang,et al.  High-pressure-induced phase transitions of mercury chalcogenides. , 1985, Physical review. B, Condensed matter.

[231]  Kee-Joo Chang,et al.  Structural and electronic properties of the high-pressure hexagonal phases of Si , 1984 .

[232]  R. Martin,et al.  Transition from β-tin to simple hexagonal silicon under pressure , 1984 .

[233]  R. Biswas,et al.  Complex tetrahedral structures of silicon and carbon under pressure , 1984 .

[234]  M. Yin.  Si-III (BC-8) crystal phase of Si and C: Structural properties, phase stabilities, and phase transitions , 1984 .

[235]  Ian L. Spain,et al.  Phases of silicon at high pressure , 1984 .

[236]  D. Black,et al.  GaP at ultrahigh pressure , 1984 .

[237]  H. Olijnyk,et al.  Structural phase transitions in Si and Ge under pressures up to 50 GPa , 1984 .

[238]  V. Heine,et al.  The crystal structures of the elements: pseudopotential theory revisited , 1983 .

[239]  A. Jayaraman,et al.  High-pressure x-ray diffraction studies on HgTe and HgS to 20 GPa , 1983 .

[240]  S. Froyen,et al.  Structural properties of III-V zinc-blende semiconductors under pressure , 1983 .

[241]  M. Yin,et al.  Will diamond transform under megabar pressures , 1983 .

[242]  S. Qadri,et al.  High pressure studies of Ge using synchrotron radiation , 1983 .

[243]  A. Ruoff,et al.  X-ray diffraction data from the high pressure phase of AlSb , 1983 .

[244]  T. Kawamura,et al.  Compression behavior of CdS and BP up to 68 GPa , 1983 .

[245]  J. Boyce,et al.  Extended X-Ray Absorption Fine Structure Spectroscopy , 1983 .

[246]  Marvin L. Cohen,et al.  THEORY OF STATIC STRUCTURAL PROPERTIES, CRYSTAL STABILITY, AND PHASE TRANSFORMATIONS: APPLICATION TO Si AND Ge , 1982 .

[247]  M. Cardona,et al.  X-rays investigation of the α→β phase transition in the GexSi1−x solid solutions at high pressure , 1982 .

[248]  A. Ruoff,et al.  Diffraction studies of the high pressure phases of GaAs and GaP , 1982 .

[249]  A. Ruoff,et al.  X‐ray diffraction from high pressure Ge using synchrotron radiation , 1982 .

[250]  A. Onodera,et al.  The electrical properties of HgTe and HgSe under very high pressure , 1982 .

[251]  J. Ihm,et al.  Equilibrium properties and the phase transition of grey and white tin , 1981 .

[252]  Alex Zunger,et al.  Systematization of the stable crystal structure of all AB-type binary compounds: A pseudopotential orbital-radii approach , 1980 .

[253]  Marvin L. Cohen,et al.  Microscopic Theory of the Phase Transformation and Lattice Dynamics of Si , 1980 .

[254]  A. Onodera,et al.  Polymorphism of ZnTe at elevated pressure , 1980 .

[255]  E. Skelton,et al.  Polymorphism and the crystal structures of InSb at elevated temperature and pressure , 1978 .

[256]  T. Soma.  The electronic theory of III-V and II-VI tetrahedral compounds. II. Covalent-metallic or covalent-ionic phase transition under pressure , 1978 .

[257]  A. Zunger,et al.  Density-Functional Pseudopotential Approach to Crystal Phase Stability and Electronic Structure , 1978 .

[258]  S. Yu,et al.  High pressure phase transitions in tetrahedrally coordinated semiconducting compounds , 1978 .

[259]  A. Ruoff,et al.  Pressure transition of AlP to a conductive phase , 1976 .

[260]  F. Bundy,et al.  Direct transitions among the allotropic forms of boron nitride at high pressures and temperatures , 1975 .

[261]  Stanley Block,et al.  Calibration of the pressure dependence of the R1 ruby fluorescence line to 195 kbar , 1975 .

[262]  A. Bloch,et al.  Quantum-Defect Electronegativity Scale for Nontransition Elements , 1974 .

[263]  K. Ishizaki,et al.  Semiconductor-to-metal transition in GaP under high pressure , 1974 .

[264]  A. Miedema,et al.  The electronegativity parameter for transition metals: Heat of formation and charge transfer in alloys , 1973 .

[265]  Peter Lawætz.  Stability of the Wurtzite Structure , 1972 .

[266]  G. Simons.  New Model Potential for Pseudopotential Calculations , 1971 .

[267]  Daniel L. Decker,et al.  High‐Pressure Equation of State for NaCl, KCl, and CsCl , 1971 .

[268]  J. C. Phillips.  Ionicity of the Chemical Bond in Crystals , 1970 .

[269]  V. Heine,et al.  Pseudopotential Theory of Cohesion and Structure , 1970 .

[270]  J. C. Jamieson.  The phase behavior of simple compounds , 1970 .

[271]  H. Mao,et al.  Lead: X-ray Diffraction Study of a High-Pressure Polymorph , 1969, Science.

[272]  Van Vechten,et al.  Quantum Dielectric Theory of Electronegativity in Covalent Systems. I. Electronic Dielectric Constant , 1969 .

[273]  H. Rietveld.  A profile refinement method for nuclear and magnetic structures , 1969 .

[274]  M. D. Banus,et al.  The P‐T Phase Diagram of InSb at High Temperatures and Pressures , 1969 .

[275]  F. P. Bundy,et al.  Hexagonal Diamond—A New Form of Carbon , 1967 .

[276]  M. D. Banus,et al.  New Phase Transformation in InSb at High Pressure and High Temperature , 1967 .

[277]  V. Bean,et al.  X-Ray Diffraction Studies on Tin to 100 Kilobars , 1966 .

[278]  R. Cyert,et al.  Theory of the Firm , 1966 .

[279]  P. Smith,et al.  The high-pressure structures of zinc sulphide and zinc selenide , 1965 .

[280]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[281]  C. F. Cline,et al.  Volume Compressibility of BeO and Other II‐VI Compounds , 1965 .

[282]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[283]  J. Kasper,et al.  The crystal structures of new forms of silicon and germanium , 1964 .

[284]  P. L. Smith,et al.  X-ray diffraction at ultra-high pressures , 1963 .

[285]  A. Mariano,et al.  High Pressure Phases of Some Compounds of Groups II-VI , 1963, Science.

[286]  A. Jayaraman,et al.  Melting and polymorphism at high pressures in some group IV elements and III-V compounds with the diamond/zincblende structure , 1963 .

[287]  C. Rooymans.  Structure of the high pressure phase of CdS, CdSe and InSb , 1963 .

[288]  W. F. Libby,et al.  Indium Antimonide: Superconductivity of the Metallic Form , 1963, Science.

[289]  W. F. Libby,et al.  Indium Antimonide: the Metallic Form at Atmospheric Pressure , 1963, Science.

[290]  J. C. Jamieson.  Crystal Structures at High Pressures of Metallic Modifications of Compounds of Indium, Gallium, and Aluminum , 1963, Science.

[291]  J. C. Jamieson,et al.  Crystal Structures at High Pressures of Metallic Modifications of Silicon and Germanium , 1963, Science.

[292]  R. H. Wentorf,et al.  Two New Forms of Silicon , 1963, Science.

[293]  F. Bundy,et al.  A New Dense Form of Solid Germanium , 1963, Science.

[294]  C. Coulson,et al.  The electronic properties of tetrahedral intermetallic compounds I. Charge distribution , 1962, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[295]  M. D. Banus,et al.  High pressure phase transition in mercury selenide , 1962 .

[296]  R. Roy,et al.  New High-Pressure Polymorph of Zinc Oxide , 1962, Science.

[297]  H. G. Drickamer,et al.  Pressure induced phase transitions in some II–VI compounds , 1962 .

[298]  H. G. Drickamer,et al.  Pressure induced phase transitions in silicon, germanium and some III–V compounds , 1962 .

[299]  A. Jayaraman,et al.  Melting and Polymorphism of Indium Antimonide at High Pressures , 1961, Nature.

[300]  H. G. Drickamer,et al.  EFFECT OF PRESSURE ON THE ABSORPTION EDGES OF SOME III-V, II-VI, AND I-VII COMPOUNDS , 1961 .

[301]  J. H. King,et al.  Pressure Dependence of Resistivity of Indium Antimonide to 70,000 Atmospheres , 1960, Nature.

[302]  C. Gooch,et al.  Diffusion of Cadmium into Gallium Arsenide , 1960, Nature.

[303]  J. C. Jamieson,et al.  New Device for Obtaining X‐Ray Diffraction Patterns from Substances Exposed to High Pressure , 1959 .

[304]  Leonard Kleinman,et al.  New Method for Calculating Wave Functions in Crystals and Molecules , 1959 .

[305]  C. E. Weir,et al.  Infrared Studies in the 1- to 15-Micron Region to 30,000 Atmospheres , 1959, Journal of research of the National Bureau of Standards. Section A, Physics and chemistry.

[306]  E. Diczfalusy,et al.  The Structure of Hexagonal Mercury(II)oxide. , 1958 .

[307]  M. Born,et al.  Dynamical Theory of Crystal Lattices , 1954 .

[308]  L. Pauling.  The Nature Of The Chemical Bond , 1939 .

[309]  L. Landau,et al.  The Theory of Phase Transitions , 1936, Nature.

[310]  N. Mott,et al.  The Theory of the Properties of Metals and Alloys , 1933 .

[311]  Max Born,et al.  Zur Gittertheorie der Ionenkristalle , 1932 .