Publications (26)
Exchange interactions and magnetic phases of transition metal oxides: benchmarking advanced ab initio methods
T. Archer, C. D. Pemmaraju, S. Sanvito +8
The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with…
Thickness dependent structural and electronic properties of CuO adsorbed on SrTiO3(100): a hybrid density functional theory study
C. Franchini, Xing-Qiu Chen, R. Podloucky
We discuss the structural and electronic properties of tetragonal CuO grown on SrTiO3(100) by means of hybrid density functional theory. Our analysis explains the anomalously large…
Dual behavior of excess electrons in rutile TiO2
A. Janotti, C. Franchini, J. B. Varley +2
The behavior of electrons in the conduction band of TiO2 and other transition-metal oxides is key to the many applications of these materials. Experiments seem to produce conflicti…
Optical response of an interacting polaron gas in strongly polar crystals
S. N. Klimin, J. Tempere, J. T. Devreese +2
Optical conductivity of an interacting polaron gas is calculated within an extended random phase approximation which takes into account mixing of collective excitations of the elec…
Effects of charge doping on Mott insulator with strong spin-orbit coupling, BaNaOsO
E. Garcia, R. Cong, P. C. Forino +8
The effects of doping on the electronic evolution of the Mott insulating state have been extensively studied in efforts to understand mechanisms of emergent quantum phases of mater…
Structural, vibrational and quasiparticle properties of the Peierls semiconductor : a hybrid functional and self-consistent GW+vertex-corrections study
C. Franchini, A. Sanna, M. Marsman +1
is characterized by a charge disproportionation with half of the Bi atoms possessing a valence 3+ and half a valence 5+. Because of selfinteraction errors, local and…