Electronic and magnetic properties of LaRuO3 and LaFeO3: Orbital order and canted antiferromagnetism

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text

Numerical Analysis, Engineering, Machine Learning +19

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

S. L. Dudarev, Gianluigi A. Botton, Sergey Y. Savrasov et al. · Physical review. B, Condensed matter · 1998 · 14.3K citations

Metal Ions, Engineering, Structural Stability +20

Orbital Physics in Transition-Metal Oxides

Y. Tokura, Naoto Nagaosa · Science · 2000 · 2.4K citations

Engineering, Electron Diffraction, Strongly Correlated Electron Systems +18

Variationally optimized atomic orbitals for large-scale electronic structures

Taisuke Ozaki · Physical review. B, Condensed matter · 2003 · 1.3K citations

Engineering, Physics, Natural Sciences +12

Numerical atomic basis orbitals from H to Kr

Taisuke Ozaki, Hiori Kino · Physical Review B · 2004 · 942 citations · Full text

Primitive Orbitals, Engineering, Physics +14