107 citations · 107 across the 3 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2023
Thermodynamic properties for metal oxides from first-principles
Joakim Brorsson, Ivana Staničić, Jonatan Gastaldi +2
In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this…
cond-mat.mes-hall2015★ 107 cited
Schottky barrier formation and band bending revealed by first principles calculations
Yang Jiao, Anders Hellman, Yurui Fang +2
An atomistic insight into potential barrier formation and band bending at the interface between a metal and an n-type semiconductor is achieved by ab initio simulations and model a…
physics.chem-ph2004
Accurate electronic excitations for two alkali-halide systems obtained by density-functional theory and verified by multi-configuration self-consistent field calculations
A. Hellman, M. Slabanja
Use of density-functional theory in a self-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of…