Communication: Comparing ab initio methods of obtaining effective U parameters for closed-shell materials

Electronic Structure of Pure and Doped Cuprous Oxide with Copper Vacancies: Suppression of Trap States

(2013) Leah Y. Isseroff et al.   CHEMISTRY OF MATERIALS

Significant Reduction in NiO Band Gap Upon Formation of LixNi1−xO alloys: Applications To Solar Energy Conversion

(2013) Nima Alidoust et al.   ChemSusChem

Band structure and phase stability of the copper oxides Cu2O, CuO, and Cu4O3

(2013) Markus Heinemann et al.   PHYSICAL REVIEW B

Linear-response calculation of the effective coulomb interaction between closed-shell localized electrons: Cu, Zn, and ZnO

(2012) Woo-Jin Lee et al.   JOURNAL OF THE KOREAN PHYSICAL SOCIETY

Importance of reference Hamiltonians containing exact exchange for accurate one-shotGWcalculations of Cu2O

(2012) Leah Y. Isseroff et al.   PHYSICAL REVIEW B

First-principles study on the doping effects of nitrogen on the electronic structure and optical properties of Cu2O

(2012) Zongyan Zhao et al.   RSC Advances

Comparative study of structural and electronic properties of Cu-based multinary semiconductors

(2011) Yubo Zhang et al.   PHYSICAL REVIEW B

Method for calculating the electronic structure of correlated materials from a truly first-principlesLDA+Uscheme

(2010) K. Karlsson et al.   PHYSICAL REVIEW B

Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations

(2008) Nicholas J. Mosey et al.   JOURNAL OF CHEMICAL PHYSICS

Sources of Electrical Conductivity inSnO2

(2008) Abhishek Kumar Singh et al.   PHYSICAL REVIEW LETTERS