Computational design of multifunctional materials

[1]  Nicola A. Spaldin,et al.  First-principles indicators of metallicity and cation off-centricity in the IV-VI rocksalt chalcogenides of divalent Ge, Sn, and Pb , 2003 .

[2]  A. Filippetti,et al.  Self-interaction-corrected pseudopotential scheme for magnetic and strongly-correlated systems , 2003, cond-mat/0303042.

[3]  J. Dawson Increase Infrastructure Spending , 2003 .

[4]  J. B. Goodenough,et al.  Multiple magnetic phases of La 2 CoMnO 6-δ (0⩽δ⩽0.05) , 2003 .

[5]  N. A. Hill Density Functional Studies of Multiferroic Magnetoelectrics , 2002 .

[6]  Anthony K. Cheetham,et al.  Evidence for the likely occurrence of magnetoferroelectricity in the simple perovskite, BiMnO3 , 2002 .

[7]  J. H. Park,et al.  Half-metallic antiferromagnetic double perovskites: LaAVRuO 6 (A=Ca, Sr, and Ba) , 2001, cond-mat/0112086.

[8]  D. Sánchez-Portal,et al.  The SIESTA method for ab initio order-N materials simulation , 2001, cond-mat/0104182.

[9]  E. Ressouche,et al.  Coexistence of superconductivity and ferromagnetism in URhGe , 2022 .

[10]  Ram Seshadri,et al.  Visualizing the Role of Bi 6s “Lone Pairs” in the Off-Center Distortion in Ferromagnetic BiMnO3 , 2001 .

[11]  D. Reinen,et al.  Density Functional Studies on the Lone Pair Effect of the Trivalent Group (V) Elements: I. Electronic Structure, Vibronic Coupling, and Chemical Criteria for the Occurrence of Lone Pair Distortions in AX3Molecules (A=N to Bi; X=H, and F to I) , 2001 .

[12]  J. Moodera,et al.  Half Metallic Magnets , 2001 .

[13]  P. Halasyamani,et al.  Bi(2)TeO(5): synthesis, structure, and powder second harmonic generation properties. , 2001, Inorganic chemistry.

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

[15]  C. Felser,et al.  Conduction band polarization in some CMR materials - Evolving guidelines for new systems , 2000 .

[16]  M. Kawai,et al.  Synthesis and magnetic property of the perovskite Bi1−xSrxMnO3 thin film , 2000 .

[17]  E. Pugh,et al.  Superconductivity on the border of itinerant-electron ferromagnetism in UGe2 , 2000, Nature.

[18]  W. Pickett,et al.  Density functional theory of magnetic systems revisited , 2000, cond-mat/0006200.

[19]  Nicola A. Hill,et al.  Why Are There so Few Magnetic Ferroelectrics , 2000 .

[20]  C. Felser,et al.  Giant Negative Magnetoresistance in GdI 2: Prediction and Realization , 1999 .

[21]  W. Pickett,et al.  SUPERCONDUCTIVITY IN FERROMAGNETIC RUSR2GDCU2O8 , 1999, cond-mat/9909175.

[22]  K. Ohoyama,et al.  Structure determination of ferromagnetic perovskite BiMnO3 , 1999 .

[23]  R. Cohen Theory of ferroelectrics: a vision for the next decade and beyond , 1999, cond-mat/9904268.

[24]  W. Pickett,et al.  IMPLEMENTATION OF THE LDA+U METHOD USING THE FULL-POTENTIAL LINEARIZED AUGMENTED PLANE-WAVE BASIS , 1999, cond-mat/9903439.

[25]  A. Golnik,et al.  Coexistence of ferromagnetism and superconductivity in the hybrid ruthenate-cuprate compound RuSr 2 GdCu 2 O 8 studied by muon spin rotation and dc magnetization , 1999, cond-mat/9901084.

[26]  K.-I. Kobayashi,et al.  Room-temperature magnetoresistance in an oxide material with an ordered double-perovskite structure , 1998, Nature.

[27]  K. Rabe,et al.  FIRST-PRINCIPLES INVESTIGATION OF FERROMAGNETISM AND FERROELECTRICITY IN BISMUTH MANGANITE , 1998, cond-mat/9809282.

[28]  N. N. Kiselyova,et al.  Computational materials design using artificial intelligence methods , 1998 .

[29]  Naoki Kobayashi,et al.  Continuous excitation of planetary free oscillations by atmospheric disturbances , 1998, Nature.

[30]  H. Ohno,et al.  Making nonmagnetic semiconductors ferromagnetic , 1998, Science.

[31]  I. Busch-Vishniac Trends in Electromechanical Transduction , 1998 .

[32]  W. Pickett Spin-density-functional-based search for half-metallic antiferromagnets , 1997, cond-mat/9709100.

[33]  W. Pickett,et al.  Single-spin superconductivity: Formulation and Ginzburg-Landau theory , 1997, cond-mat/9704175.

[34]  Xavier Gonze,et al.  First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm , 1997 .

[35]  A. Lichtenstein,et al.  First-principles calculations of electronic structure and spectra of strongly correlated systems: the LDA+U method , 1997 .

[36]  Pickett Single Spin Superconductivity. , 1996, Physical review letters.

[37]  Resta Density-Polarization-Functional Theory and Long-Range Correlation in Dielectrics. , 1996, Physical review letters.

[38]  E. Wimmer Computational materials design and processing: perspectives for atomistic approaches , 1996 .

[39]  Pickett,et al.  Electronic structure and half-metallic transport in the La1-xCaxMnO3 system. , 1996, Physical review. B, Condensed matter.

[40]  H. Jansen Electronic Structure Calculations for Magnetically Ordered Systems , 1995 .

[41]  H. Leuken,et al.  Half-metallic antiferromagnets. , 1995 .

[42]  A. Savin,et al.  Classification of chemical bonds based on topological analysis of electron localization functions , 1994, Nature.

[43]  M. I. Katsnel’son,et al.  Half-metallic ferromagnets , 1994 .

[44]  R. Martin,et al.  Macroscopic polarization as a geometric quantum phase: Many-body formulation. , 1994, Physical review. B, Condensed matter.

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

[46]  D. Vanderbilt,et al.  Theory of polarization of crystalline solids. , 1993, Physical review. B, Condensed matter.

[47]  Scheffler,et al.  Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111). , 1992, Physical review. B, Condensed matter.

[48]  David J. Singh,et al.  First principles analysis of vibrational modes in KNbO3 , 1992 .

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

[50]  Ronald E. Cohen,et al.  Origin of ferroelectricity in perovskite oxides , 1992, Nature.

[51]  Singh,et al.  Ground-state properties of lanthanum: Treatment of extended-core states. , 1991, Physical review. B, Condensed matter.

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

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

[54]  Etienne,et al.  Giant magnetoresistance of (001)Fe/(001)Cr magnetic superlattices. , 1988, Physical review letters.

[55]  Katta G. Murty,et al.  On KΔ , 1986, Discret. Appl. Math..

[56]  Wei,et al.  Local-density-functional calculation of the pressure-induced metallization of BaSe and BaTe. , 1985, Physical review letters.

[57]  Paul Bendt,et al.  Simultaneous Relaxation of Nuclear Geometries and Electric Charge Densities in Electronic Structure Theories , 1983 .

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

[59]  E Steichele,et al.  Spiral magnetic ordering in bismuth ferrite , 1982 .

[60]  Steven G. Louie,et al.  Nonlinear ionic pseudopotentials in spin-density-functional calculations , 1982 .

[61]  M. Schlüter,et al.  Density functional theory , 1982 .

[62]  Marvin L. Cohen,et al.  The pseudopotential panacea , 1979 .

[63]  G. Rao,et al.  Studies on BiCoO3 and BiCo1−xFexO3 , 1979 .

[64]  G. Shirane,et al.  Covalency Effects in the Magnetic Form Factor of Ir in K 2 IrCl 6 , 1976 .

[65]  O. K. Andersen,et al.  Linear methods in band theory , 1975 .

[66]  L. Hedin,et al.  A local exchange-correlation potential for the spin polarized case. i , 1972 .

[67]  R. D. Shannon,et al.  Effective ionic radii in oxides and fluorides , 1969 .

[68]  Y. Syono,et al.  Magnetic Properties and Crystal Distortions of BiMnO3 and BiCrO3 , 1968 .

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

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

[71]  John B. Goodenough,et al.  Theory of the role of covalence in the perovskite-type manganites [La,M(II)]MnO3 , 1955 .

[72]  B. Rossi Cosmic Ray Bursts , 1949 .

[73]  E. C. Stoner,et al.  LXXX. Atomic moments in ferromagnetic metals and alloys with non-ferromagnetic elements , 1933 .

[74]  M. Mansori,et al.  High-Temperature XRD and DTA Studies of BiMnO3Perovskite , 1999 .

[75]  W. Pickett,et al.  Pseudogaps, Jahn-Teller distortions, and magnetic order in manganite perovskites , 1998 .

[76]  Daniel Sánchez-Portal,et al.  Density‐functional method for very large systems with LCAO basis sets , 1997 .

[77]  Hans Schmid,et al.  Multi-ferroic magnetoelectrics , 1994 .

[78]  Mark T. Anderson,et al.  B-cation arrangements in double perovskites , 1993 .

[79]  A. Zvezdin,et al.  LINEAR MAGNETOELECTRIC EFFECT AND PHASE-TRANSITIONS IN BISMUTH FERRITE, BIFEO3 , 1993 .

[80]  Roald Hoffmann,et al.  Conservation of orbital symmetry , 1968 .