First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3

First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3

Lattice dynamics and thermodynamics of bcc iron under pressure: First-principles linear response study

We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first-principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon dispersion and phonon density of states, both at ambient and high pressures, show good agreement with inelastic neutron scattering data. We find the free en...

First-principles lattice dynamics and heat capacity of BiFeO3

We study the lattice dynamics of bismuth ferrite (BiFeO3) rhombohedral ferroelectric (R3c) using first-principles density functional theory calculations and the direct force constant method. We determine the phonon dispersions, phonon density of states, and heat capacity. Special attention is paid to the heat capacity at low temperature, at which the present phonon calculations show significant...

Full magnetoelectric response of Cr2O3 from first principles

Andrei Malashevich,1,2,* Sinisa Coh,1,2 Ivo Souza,3,4 and David Vanderbilt5 1Department of Physics, University of California, Berkeley, California 94720, USA 2Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA 3Centro de Fı́sica de Materiales (CSIC) and DIPC, Universidad del Paı́s Vasco, 20018 San Sebastián, Spain 4Ikerbasque Foundation, 48011 Bilb...

First-principles study of the lattice dynamics of K2SO4.

Using a newly developed first-principles approach to simulations of ionic molecular crystals, we performed static relaxation, molecular-dynamics simulation, and lattice-dynamics calculations, and measurements of the Raman spectrum, for the Pnam structure of K2SO4. It was found that the structure does not have the zone-center instability present in isomorphous K2SeO4 found in an earlier study. T...