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Combined first-principles and model Hamiltonian study of the perovskite series RMnO3 (R = La, Pr, Nd, Sm, Eu and Gd)
Roman Kováčik, Sowmya Sathyanarayana Murthy, Carmen E. Quiroga +2
We merge advanced ab initio schemes (standard density functional theory, hybrid functionals and the GW approximation) with model Hamiltonian approaches (tight-binding and Heisenber…
Structural and electronic properties of epitaxially-strained LaVO_3 from density functional theory and dynamical mean-field theory
Gabriele Sclauzero, Claude Ederer
The effect of epitaxial strain on the structural and electronic properties of LaVO_3 is investigated through density functional theory (DFT) and dynamical mean field theory (DMFT).…
Strain-Induced Magnetic Anisotropy in Epitaxial Thin Films of the Spinel CoCrO
Jeroen A. Heuver, Andrea Scaramucci, Yves Blickenstorfer +4
We show that the magnetic anisotropy in spinel-structure CoCrO thin films exhibits a strain dependence in which compressive strain induces an out-of-plane magnetic easy axi…
Ab initio phase diagram of BaTiO under epitaxial strain revisited
Anna Grünebohm, Madhura Marathe, Claude Ederer
We revisit the phase diagram of BaTiO under biaxial strain using a first principles-based effective Hamiltonian approach. We show that, in addition to the tetragonal (), qua…
First principles-based calculation of the electrocaloric effect in BaTiO: comparison between direct and indirect methods
Madhura Marathe, Anna Grünebohm, Takeshi Nishimatsu +2
We use molecular dynamics simulations for a first principles-based effective Hamiltonian to calculate two important quantities characterizing the electrocaloric effect in BaTiO…