• Publications
  • Influence
Electronic Structure and Elastic Properties of Strongly Correlated Metal Oxides from First Principles: LSDA + U, SIC‐LSDA and EELS Study of UO2 and NiO
We compare experimentally observed electron energy loss spectra (EELS) of uranium dioxide UO 2 and nickel monoxide NiO with the results of ab-initio calculations carried out by using a methodExpand
  • 152
  • 4
Self-interaction correction in multiple scattering theory
We propose a simplified version of self-interaction corrected local spin-density (SIC-LSD) approximation, based on multiple scattering theory, which implements self-interaction correction locally,Expand
  • 74
  • 3
  • PDF
Understanding the valency of rare earths from first-principles theory
The rare-earth metals have high magnetic moments and a diverse range of magnetic structures. Their magnetic properties are determined by the occupancy of the strongly localized 4f electronic shells,Expand
  • 214
  • 2
Exchange coupling in transition metal monoxides: Electronic structure calculations
An ab initio study of magnetic-exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the localExpand
  • 72
  • 2
  • PDF
Electronic Structure of Rare Earth Oxides
The electronic structures of dioxides, REO{sub 2}, and sesquioxides, RE{sub 2}O{sub 3}, of the rare earths, RE = Ce, Pr, Nd,Pm, Sm,Eu, Gd,Tb, Dy and Ho, are calculated with theExpand
  • 3
  • 2
Electronic structures of normal and inverse spinel ferrites from first principles
We apply the self-interaction corrected local spin density approximation to study the electronic structure and magnetic properties of the spinel ferritesExpand
  • 158
  • 1
  • PDF
Pressure‐Induced Valence Transitions in Rare Earth Chalcogenides and Pnictides
The electronic structure of rare earth chalcogenides and pnictides is calculated with the ab-initio self-interaction corrected local-spin-density approximation (SIC-LSD). This approach allows both anExpand
  • 46
  • 1
Exchange interactions in NiO and at the NiO(100) surface
INFP, Forschungszentrum Karlsruhe GmbH, Postfach 3640, D-76021 Karlsruhe, Germany~Received 23 April 2002; published 30 August 2002!The electronic and magnetic structure of bulk NiO and the NiO~100!Expand
  • 47
  • 1
  • PDF