Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study

American Physical Society (APS) - Tập 57 Số 3 - Trang 1505-1509
S. L. Dudarev1, Gianluigi A. Botton2, Sergey Y. Savrasov3, C. J. Humphreys2, A. P. Sutton1
1Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom
2Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge CB2 3QZ, United Kingdom
3Max-Planck-Institut für Festköperforschung, Heisenbergstrasse 1, D-70569, Stuttgart, Germany

Tóm tắt

Từ khóa


Tài liệu tham khảo

D. G. Pettifor, 1995, Bonding and Structure of Molecules and Solids, 10.1093/oso/9780198517870.001.0001

R. G. Parr, 1989, Density Functional Theory of Atoms and Molecules

A. P. Sutton, 1992, Electronic Structure of Materials

K. Terakura, 1984, Phys. Rev. Lett., 52, 1830, 10.1103/PhysRevLett.52.1830

K. Terakura, 1984, Phys. Rev. B, 30, 4734, 10.1103/PhysRevB.30.4734

G. A. Sawatzky, 1984, Phys. Rev. Lett., 53, 2339, 10.1103/PhysRevLett.53.2339

S. Hüfner, 1994, Adv. Phys., 43, 183, 10.1080/00018739400101495

T. Petit, 1996, Philos. Mag. B, 73, 893, 10.1080/01418639608240321

M. R. Castell, 1996, J. Vac. Sci. Technol. B, 14, 966, 10.1116/1.589185

S. L. Dudarev, 1997, Philos. Mag. B, 75, 613, 10.1080/13642819708202343

O. K. Andersen, 1980, Pure Appl. Chem., 52, 93, 10.1351/pac198052010093

M. R. Castell, 1997, Phys. Rev. B, 55, 7859, 10.1103/PhysRevB.55.7859

S. L. Dudarev, 1997, Phys. Rev. B, 56, 4900, 10.1103/PhysRevB.56.4900

V. I. Anisimov, 1991, Phys. Rev. B, 44, 943, 10.1103/PhysRevB.44.943

I. V. Solovyev, 1994, Phys. Rev. B, 50, 16, 10.1103/PhysRevB.50.16861

A. I. Liechtenstein, 1995, Phys. Rev. B, 52, R5467, 10.1103/PhysRevB.52.R5467

S. Y. Savrasov, 1996, Phys. Rev. B, 54, 16

N. F. Mott, 1974, Metal-Insulator Transitions

E. Fradkin, 1991, Field Theories of Condensed Matter Systems

A. Kotani, 1992, Prog. Theor. Phys. Suppl., 108, 117, 10.1143/PTPS.108.117

V. I. Anisimov, 1993, Phys. Rev. B, 48, 16

G. A. Botton, 1996, Phys. Rev. B, 54, 1682, 10.1103/PhysRevB.54.1682

S. Sugano, 1970, Multiplets of Transition-Metal Ions in Crystals

X. Weng, 1989, Phys. Rev. B, 40, 5694, 10.1103/PhysRevB.40.5694

F. M. F. de Groot, 1993, Phys. Rev. B, 48, 2074, 10.1103/PhysRevB.48.2074

V. I. Anisimov, 1991, Phys. Rev. B, 43, 7570, 10.1103/PhysRevB.43.7570

D. M. Sherman, 1993, J. Geophys. Res., 98, 19

M. D. Towler, 1994, Phys. Rev. B, 50, 5041, 10.1103/PhysRevB.50.5041