CHAPTER 3 – Ab initio Pseudopotentials and the Structural Properties of Semiconductors
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[1] Liu,et al. Theory of electronic, vibrational, and superconducting properties of fcc silicon. , 1988, Physical review. B, Condensed matter.
[2] G. Nilsson,et al. Study of the Homology between Silicon and Germanium by Thermal-Neutron Spectrometry , 1972 .
[3] Zhang,et al. Theory of the structure of high-pressure GaAs II. , 1989, Physical review. B, Condensed matter.
[4] J. C. Slater. A Simplification of the Hartree-Fock Method , 1951 .
[5] F. Murnaghan. The Compressibility of Media under Extreme Pressures. , 1944, Proceedings of the National Academy of Sciences of the United States of America.
[6] Shengbai Zhang,et al. METALLIC PROPERTIES OF ORTHORHOMBIC HIGH PRESSURE PHASE OF GaAs: THEORY & EXPERIMENT , 1989 .
[7] Marvin L. Cohen,et al. Band Structures and Pseudopotential Form Factors for Fourteen Semiconductors of the Diamond and Zinc-blende Structures , 1966 .
[8] A. Bloch,et al. Pauli-Force Model Potential for Solids , 1973 .
[9] N. Ashcroft. Electron-ion pseudopotentials in metals☆ , 1966 .
[10] J. Ihm,et al. (2 × 1) reconstructed Si(001) surface: Self-consistent calculations of dimer models , 1980 .
[11] M. Dacorogna,et al. Theoretical study of superconductivity in highly condensed Si , 1985 .
[12] R. Uhrberg,et al. Experimental Evidence for One Highly Dispersive Dangling-Bond Band on Si(111) 2 × 1 , 1982 .
[13] Martins,et al. Diagonalization of large matrices in pseudopotential band-structure calculations: Dual-space formalism. , 1988, Physical review. B, Condensed matter.
[14] John J. Hopfield,et al. Chemically Motivated Pseudopotential for Sodium , 1973 .
[15] Cohen,et al. Theoretical study of high-pressure phases of tin. , 1991, Physical review. B, Condensed matter.
[16] Chang,et al. First-principles study of the structural properties of Ge. , 1986, Physical review. B, Condensed matter.
[17] P. Hohenberg,et al. Inhomogeneous Electron Gas , 1964 .
[18] Martins,et al. Superconductivity in primitive hexagonal germanium. , 1988, Physical review. B, Condensed matter.
[19] P. A. Christiansen,et al. IMPROVED Ab Initio EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS , 1979 .
[20] B. Weinstein,et al. Raman scattering and phonon dispersion in Si and GaP at very high pressure , 1975 .
[21] X. Gonze,et al. Fast diagonalisation of nonlocal pseudopotential Hamiltonians , 1989 .
[22] Liu,et al. Structural properties of a three-dimensional all-sp2 phase of carbon. , 1991, Physical review. B, Condensed matter.
[23] Chang,et al. Phase transition studies of germanium to 1.25 Mbar. , 1986, Physical review letters.
[24] Car,et al. Structural, dynamical, and electronic properties of amorphous silicon: An ab initio molecular dynamics study. , 1988, Physical review letters.
[25] D. R. Hamann,et al. Pseudopotentials that work: From H to Pu , 1982 .
[26] D. Vanderbilt,et al. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.
[27] D. Hohl,et al. Structure, bonding, and dynamics in heterocyclic sulfur-selenium molecules, SexSy , 1990 .
[28] Kleinman,et al. 4f resonances with norm-conserving pseudopotentials. , 1990, Physical review. B, Condensed matter.
[29] Leonard Kleinman,et al. New Method for Calculating Wave Functions in Crystals and Molecules , 1959 .
[30] M. Yin,et al. Ab initio calculation of the phonon dispersion relation: Application to Si , 1982 .
[31] N. O. Lipari,et al. Atomic number dependent non-local pseudopotentials , 1981 .
[32] Scheffler,et al. Ghost states for separable, norm-conserving, Iab initioP pseudopotentials. , 1990, Physical review. B, Condensed matter.
[33] Baroni,et al. Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation. , 1989, Physical review. B, Condensed matter.
[34] W. L. Mcmillan. TRANSITION TEMPERATURE OF STRONG-COUPLED SUPERCONDUCTORS. , 1968 .
[35] W. Goddard,et al. Ab initio effective potentials for use in molecular quantum mechanics , 1974 .
[36] Allan,et al. Nonlocal pseudopotentials in molecular-dynamical density-functional theory: Application to SiO2. , 1987, Physical review letters.
[37] J. Ihm,et al. Comment on "Correction to Fuchs' calculation of the electrostatic energy of a Wigner solid" , 1980 .
[38] Kee-Joo Chang,et al. Structural and electronic properties of the high-pressure hexagonal phases of Si , 1984 .
[39] Chang,et al. Electron-phonon interactions and superconductivity in Si, Ge, and Sn. , 1986, Physical review. B, Condensed matter.
[40] Zhu,et al. Quasiparticle band structure of thirteen semiconductors and insulators. , 1991, Physical review. B, Condensed matter.
[41] Alex Zunger,et al. First-principles nonlocal-pseudopotential approach in the density-functional formalism: Development and application to atoms , 1978 .
[42] Steven G. Louie,et al. Self-consistent mixed-basis approach to the electronic structure of solids , 1979 .
[43] V. Heine,et al. Pseudopotential Theory of Cohesion and Structure , 1970 .
[44] P. Villars,et al. A semiempirical approach to the prediction of compound formation for 96446 ternary alloy systems: II , 1985 .
[45] William A. Goddard,et al. Ab Initio Effective Potentials for Use in Molecular Calculations , 1972 .
[46] A. Bloch,et al. Quantum-Defect Electronegativity Scale for Nontransition Elements , 1974 .
[47] Martins,et al. Efficient pseudopotentials for plane-wave calculations. , 1991, Physical review. B, Condensed matter.
[48] S. K. Sinba. Phonons in semiconductors , 1973 .
[49] K. Chang,et al. First principles study of the lattice dynamical behavior of AlAs , 1985 .
[50] D. Ceperley,et al. Novel pseudo-Hamiltonian for quantum Monte Carlo simulations. , 1989, Physical review letters.
[51] M. Cohen. Novel materials from theory , 1989, Nature.
[52] L. Cooper,et al. Microscopic theory of superconductivity , 1957 .
[53] Shengbai Zhang,et al. Structure of the Si(111)−2 × 1 surface with 13 ML Ge coverage , 1985 .
[54] Chen,et al. Icosahedral quasicrystals and quantum structural diagrams. , 1986, Physical review letters.
[55] M. Cohen. The Fermi atomic pseudopotential , 1984 .
[56] James R. Chelikowsky,et al. Nonlocal pseudopotential calculations for the electronic structure of eleven diamond and zinc-blende semiconductors , 1976 .
[57] H. J. Mcskimin,et al. Elastic Moduli of Germanium Versus Hydrostatic Pressure at 25.0°C and −195.8°C , 1963 .
[58] Davenport,et al. First-principles calculation of the activation energy for diffusion in liquid sodium. , 1990, Physical review letters.
[59] Wang,et al. Variational quantum Monte Carlo nonlocal pseudopotential approach to solids: Cohesive and structural properties of diamond. , 1988, Physical review letters.
[60] Bonding properties of mercury dimers in the pseudopotential local-density-approximation scheme. , 1989, Physical review. B, Condensed matter.
[61] A. Zunger,et al. Reliability of pseudopotential charge densities. [Molecular Si] , 1979 .
[62] Chelikowsky,et al. Electronic and structural properties of elemental copper: A pseudopotential-local-orbital calculation. , 1988, Physical review. B, Condensed matter.
[63] A. Zunger,et al. CORRIGENDUM: Momentum-space formalism for the total energy of solids , 1979 .
[64] A. Bloch,et al. Structural index for elemental solids , 1972 .
[65] W. Kohn,et al. Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .
[66] Car,et al. Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.
[67] A. Zunger,et al. The use of pseudopotentials within local-density formalism calculations for atoms: Some results for the first row , 1977 .
[68] Lu J. Sham,et al. General Theory of Pseudopotentials , 1962 .
[69] K. Pandey,et al. New π -Bonded Chain Model for Si(111)-(2×1) Surface , 1981 .
[70] L. Sham. Electronic Contribution to Lattice Dynamics in Insulating Crystals , 1969 .
[71] Car,et al. Ab initio calculation of properties of carbon in the amorphous and liquid states. , 1990, Physical review. B, Condensed matter.
[72] Steven G. Louie,et al. First-principles linear combination of atomic orbitals method for the cohesive and structural properties of solids: Application to diamond , 1984 .
[73] Zhang,et al. Structural and electronic properties of the Al-GaAs(110) interface. , 1986, Physical review. B, Condensed matter.
[74] V. Heine,et al. A new method for the electronic structure of metals , 1964 .
[75] Perfetti,et al. Unoccupied surface-state band on Si(111)1 x 1-Ge. , 1987, Physical review. B, Condensed matter.
[76] Northrup,et al. Many-body calculation of the surface-state energies for Si(111)2 x 1. , 1991, Physical review letters.
[77] Leonard Kleinman,et al. Efficacious Form for Model Pseudopotentials , 1982 .
[78] D. Hamann,et al. Norm-Conserving Pseudopotentials , 1979 .
[79] Shirley,et al. Extended norm-conserving pseudopotentials. , 1989, Physical review. B, Condensed matter.
[80] D. Chadi. Atomic structure of reconstructed group IV and III–V semiconductor surfaces , 1989 .
[81] D. Vanderbilt,et al. Optimally smooth norm-conserving pseudopotentials. , 1985, Physical review. B, Condensed matter.
[82] F. Birch. Elasticity and Constitution of the Earth's Interior , 1952 .
[83] M. Yin,et al. Theoretical determination of surface atomic geometry: Si(001)-(2×1) , 1981 .
[84] J. Ihm,et al. Quantum mechanical force calculations in solids: The phonon spectrum of Si , 1981 .
[85] Steven G. Louie,et al. Nonlinear ionic pseudopotentials in spin-density-functional calculations , 1982 .
[86] B. Lundqvist,et al. Contribution to the cohesive energy of simple metals: Spin-dependent effect , 1974 .
[87] Chang,et al. Pressure increase of the electron-phonon interaction in superconducting hexagonal silicon. , 1985, Physical review. B, Condensed matter.
[88] G. Nilsson,et al. Phonon Dispersion Relations in Ge at 80 °K , 1971 .
[89] V. Heine,et al. Cancellation of kinetic and potential energy in atoms, molecules, and solids , 1961 .
[90] Calculations of the structural properties of cubic zinc sulfide. , 1990 .
[91] V. Celli,et al. ENERGY-BAND STRUCTURE OF SOLIDS FROM A PERTURBATION ON THE "EMPTY LATTICE" , 1961 .
[92] M. Schlüter,et al. Pseudopotentials for the 3d transition-metal elements , 1983 .
[93] J. Northrup,et al. Reconstruction Mechanism and Surface-State Dispersion for Si(111)-(2×1) , 1982 .
[94] H. Olijnyk,et al. Structural phase transitions in Si and Ge under pressures up to 50 GPa , 1984 .
[95] R. Martin,et al. Theory of structural properties of covalent semiconductors , 1979 .
[96] J. Ihm,et al. Self-consistent pseudopotential calculations of the equilibrium properties of bulk and surface Si , 1979 .
[97] Zhang,et al. High-pressure phases of III-V zinc-blende semiconductors. , 1987, Physical review. B, Condensed matter.
[98] M. Schlüter,et al. Relativistic norm-conserving pseudopotentials , 1982 .
[99] Louie,et al. Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies. , 1986, Physical review. B, Condensed matter.
[100] L. Hedin,et al. A local exchange-correlation potential for the spin polarized case. i , 1972 .
[101] R. Martin,et al. Transition from β-tin to simple hexagonal silicon under pressure , 1984 .
[102] Cohen,et al. Calculation of bulk moduli of diamond and zinc-blende solids. , 1985, Physical review. B, Condensed matter.
[103] Louie,et al. First-principles theory of quasiparticles: Calculation of band gaps in semiconductors and insulators. , 1985, Physical review letters.
[104] S. Froyen,et al. Structural properties of III-V zinc-blende semiconductors under pressure , 1983 .
[105] R. Jeanloz,et al. Experimental and theoretical equation of state of cubic boron nitride , 1989, Nature.
[106] Chang,et al. Superconductivity in high-pressure metallic phases of Si. , 1985, Physical review letters.
[107] Lam,et al. Theoretical study of BN, BP, and BAs at high pressures. , 1987, Physical review. B, Condensed matter.
[108] Liu,et al. Structural properties and electronic structure of low-compressibility materials: beta -Si3N4 and hypothetical beta -C3N4. , 1990, Physical review. B, Condensed matter.
[109] Marvin L. Cohen,et al. Theory of ab initio pseudopotential calculations , 1982 .
[110] M. Schlüter,et al. A solid state approach to the electronic structure of molecules: Self-consistent pseudopotential calculation of O2 , 1979 .
[111] Marvin L. Cohen. Application of the Pseudopotential Model to Solids , 1984 .
[112] K. Takayanagi,et al. Structural analysis of Si(111)‐7×7 by UHV‐transmission electron diffraction and microscopy , 1985 .
[113] J. Ihm,et al. Spin Polarization and Atomic Geometry of the Si(111) Surface , 1981 .
[114] Marvin L. Cohen,et al. THEORY OF STATIC STRUCTURAL PROPERTIES, CRYSTAL STABILITY, AND PHASE TRANSFORMATIONS: APPLICATION TO Si AND Ge , 1982 .
[115] M. Cohen. Pseudopotentials and Total Energy Calculations , 1982 .
[116] M. L. Cohen,et al. Ab initio pseudopotential theory , 1982 .
[117] J. Joannopoulos,et al. Theory of the pressure dependence of the electronic and optical properties of trigonal Te , 1979 .
[118] Ian L. Spain,et al. Phases of silicon at high pressure , 1984 .
[119] Marvin L. Cohen,et al. Pseudopotential calculation of the mass enhancement and superconducting transition temperature of simple metals , 1969 .
[120] Richard M. Martin,et al. Ab Initio Force Constants of GaAs: A New Approach to Calculation of Phonons and Dielectric Properties , 1982 .
[121] Richard M. Martin,et al. Microscopic theory of force constants in the adiabatic approximation , 1970 .
[122] J. C. Phillips,et al. Critical Points and Ultraviolet Reflectivity of Semiconductors , 1962 .
[123] Northrup,et al. Reconstructions of GaAs(1-bar 1-bar 1-bar) surfaces observed by scanning tunneling microscopy. , 1990, Physical review letters.
[124] Chang,et al. Ab initio pseudopotential study of structural and high-pressure properties of SiC. , 1987, Physical review. B, Condensed matter.
[125] J. Northrup,et al. Total energy of the adatom and pyramidal-cluster models for Si(111) , 1984 .
[126] E. Fermi. Sopra lo Spostamento per Pressione delle Righe Elevate delle Serie Spettrali , 1934 .
[127] Chang,et al. Solid-solid phase transitions and soft phonon modes in highly condensed Si. , 1985, Physical review. B, Condensed matter.
[128] M. Yin,et al. Theory of lattice-dynamical properties of solids: Application to Si and Ge , 1982 .
[129] L. Kleinman. Relativistic norm-conserving pseudopotential , 1980 .
[130] A. Zunger,et al. First-principles nonlocal-pseudopotential approach in the density-functional formalism. II. Application to electronic and structural properties of solids , 1979 .
[131] S. Minomura,et al. Effect of Pressure on the Raman Shift in Ge , 1978 .
[132] Broughton,et al. Liquid arsenic: Comparison of ab initio and pair-potential predictions of molecular structure. , 1990, Physical review. B, Condensed matter.
[133] Chang,et al. Electronic and structural properties of BN and BP. , 1986, Physical review. B, Condensed matter.
[134] M. Cohen. Predicting New Solids and Superconductors , 1986, Science.
[135] J. Ihm,et al. Calculation of structurally related properties of bulk and surface Si , 1980 .
[136] Marvin L. Cohen,et al. Microscopic Theory of the Phase Transformation and Lattice Dynamics of Si , 1980 .
[137] G. Kerker,et al. Non-singular atomic pseudopotentials for solid state applications , 1980 .
[138] M. Yin,et al. Comparison of methods for the calculation of phase stability in silicon , 1981 .
[139] A. Zunger. Contemporary pseudopotentials—Simple reliability criteria , 1979 .
[140] R. Martin,et al. Calculation of lattice dynamical properties from electronic energies: Application to C, Si and Ge , 1976 .
[141] Volker Heine,et al. The Fitting of Pseudopotentials to Experimental Data and Their Subsequent Application , 1970 .
[142] Conyers Herring,et al. A New Method for Calculating Wave Functions in Crystals , 1940 .
[143] James R. Chelikowsky,et al. Quantum-defect theory of heats of formation and structural transition energies of liquid and solid simple metal alloys and compounds , 1978 .
[144] Stanley Block,et al. Ultrahigh pressure diamond‐anvil cell and several semiconductor phase transition pressures in relation to the fixed point pressure scale , 1975 .
[145] Hamann. Generalized norm-conserving pseudopotentials. , 1989, Physical review. B, Condensed matter.
[146] J. C. Jamieson,et al. Crystal Structures at High Pressures of Metallic Modifications of Silicon and Germanium , 1963, Science.