Magnetoelectric Response of MultiferroicBiFeO3and Related Materials from First-Principles Calculations

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 calculations of nonlinear optical susceptibility of inorganic materials

A method for calculations of the frequency-dependent nonlinear susceptibility of inorganic materials is implemented in the velocity gauge using a linear combination of atomic orbitals (LCAO) method within the framework of either the Hartree–Fock approximation or density functional theory. It is based on the standard time-dependent diagrammatic perturbation theory and has previously been applied...

Magnetism of Chromia from First-Principles Calculations

Ammonia synthesis from first-principles calculations.

The rate of ammonia synthesis over a nanoparticle ruthenium catalyst can be calculated directly on the basis of a quantum chemical treatment of the problem using density functional theory. We compared the results to measured rates over a ruthenium catalyst supported on magnesium aluminum spinel. When the size distribution of ruthenium particles measured by transmission electron microscopy was u...

Tight-binding Hamiltonian from first-principles calculations

The tight-binding method attempts to represent the electronic structure of condensed matter using a minimal atomic-orbital like basis set. To compute tight-binding overlap and Hamiltonian matrices directly from first-principles calculations is a subject of continuous interest. Usually, first-principles calculations are done using a large basis set or long-ranged basis set (e.g. muffin-tin orbit...