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91 papers
Strain-Induced Metal-to-Insulator Transition in Antiferromagnetic SrCrO Thin Films
S. Jöhr, A. Carta, J. Moreno +11
Antiferromagnetic (AF) metals are rare, yet they combine properties attractive for spintronic devices like robustness against stray fields and electrical readout. Among AF metal ox…
Towards a unified first-principles-based description of VO using DFT+DMFT with bond-centered orbitals
Peter Mlkvik, Nicola A. Spaldin, Claude Ederer
We present a combined density-functional theory and dynamical mean-field theory (DFT+DMFT) study of the full structural phase space of rutile-based vanadium dioxide (VO), inclu…
Quadrupole formation and coupling to magnetic and structural degrees of freedom in the double perovskites BaMgReO and BaNaOsO
Francesco Martinelli, Claude Ederer
We investigate the interplay between charge, magnetic, and structural degrees of freedom in the isostructural and isoelectronic double-perovskites BaMgReO and Ba…
Multipoles as quantitative order parameters for altermagnetic spin splitting
Francesco Martinelli, Anouk Droux, Claude Ederer
We establish a quantitative relation between the altermagnetic spin-splitting and different higher order multipoles of the charge and magnetization density around the magnetic atom…
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…