Electronic and optical properties of pure and Mo doped anatase TiO2 using GGA and GGA+U calculations

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

First principles methods using CASTEP

Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 13.9K citations · Full text

Engineering, Computational Chemistry, Electronic Structure +16

Relaxation of Crystals with the Quasi-Newton Method

Bernd Pfrommer, Michel Côté, Steven G. Louie et al. · Journal of Computational Physics · 1997 · 3K citations

Numerical Analysis, Relaxation Process, Engineering +6

<i>Ab initio</i>investigations of optical properties of the high-pressure phases of ZnO

Jian Sun, Hui‐Tian Wang, Julong He et al. · Physical Review B · 2005 · 421 citations

Optical Materials, Engineering, Solid-state Chemistry +17

Effect of doping mode on the photocatalytic activities of Mo/TiO2

Ying Yang, Xinjun Li, Juntao Chen et al. · Journal of Photochemistry and Photobiology A Chemistry · 2004 · 203 citations

Materials Science, Photocatalytic Activities, Engineering +9