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10 papers · 2 filters
Proving the Perdew-Burke-Ernzerhof density functional designed for metallic bulk and surface systems
M. Ropo, K. Kokko, L. Vitos
We test the accuracy of the revised Perdew-Burke-Ernzerhof exchange-correlation density functional (PBEsol) for metallic bulk and surface systems. It is shown that, on average, PBE…
Anomalous thermal expansion in -titanium
P. Souvatzis, O. Eriksson, M. I. Katsnelson
We provide a complete quantitative explanation for the anisotropic thermal expansion of hcp Ti at low temperature. The observed negative thermal expansion along the c-axis is repro…
Interface effects at a half-metal/ferroelectric junction
Kunihiko Yamauchi, Biplab Sanyal, Silvia Picozzi
Magnetoelectric effects are investigated ab-initio at the interface between half-metallic and ferroelectric prototypes: Heusler CoMnSi and perovskite BaTiO. For the Co-term…
Sum-rules for electron energy-loss near-edge spectra
Ján Rusz, Olle Eriksson, Pavel Novák +1
We derive four sum-rule expressions for spectra measured in electron energy-loss near edge structure experiments. These sum-rules permit the determination spin and orbital magnetic…
Dual nature of improper ferroelectricity in a magnetoelectric multiferroic
Silvia Picozzi, Kunihiko Yamauchi, Biplab Sanyal +2
Using first principles calculations, we study the microscopic origin of ferroelectricity (FE) induced by magnetic order in the orthorhombic HoMnO3. We obtain the largest ferroelect…
Origin of magnetoelectric behavior in BiFeO
P. Ravindran, R. Vidya, A. Kjekshus +2
The magnetoelectric behavior of BiFeO has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric proper…