5 papers
Oxygen vacancies in vanadium dioxide: A DFT study
Oskar Leibnitz, Peter Mlkvik, Nicola A. Spaldin +1
We present a density-functional theory study of the effects of oxygen vacancies on the structural and electronic properties of vanadium dioxide (VO). Our motivation is the repo…
Effects of strain on the stability of the metallic rutile and insulating M1 phases of vanadium dioxide
Peter Mlkvik, Lena Geistlich, Nicola A. Spaldin +1
We present a systematic density-functional theory study of the effects of strain on the structural and electronic properties in vanadium dioxide (VO), with particular emphasis…
Hubbard dimer physics and the magnetostructural transition in the correlated cluster material NbCl
Alberto Carta, Peter Mlkvik, Fabian Grahlow +5
We present a combined computational and experimental study of NbCl, a correlated layered material containing Nb trimers, through the lens of competing intra- and interclust…
Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
Alberto Carta, Anwesha Panda, Claude Ederer
Calculations combining density functional theory (DFT) and dynamical mean-field theory (DMFT) for transition metal (TM) oxides and similar compounds usually focus on improving the…
Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
Alberto Carta, Iurii Timrov, Peter Mlkvik +2
Several methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+…