Electronic Structure and Magnetic Properties of Solids

Abstract

We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent magnetisations for a number of real systems are presented for illustrative purposes.

Ab initio theory of planetary materials

“…The solution of the band gap problem is essential for the studies of metallisation under pressure. This problem is especially acute for Mott insulators, many of which (e.g., FeO) are represented as metals in standard DFT calculations --for more details on this problem see [210] and references therein. Mott insulators play a very special role in the Earth's mantle and core-mantle boundary, therefore further progress of computational methodology is needed for a wider application of first principles simulation techniques in Earth and planetary sciences.…”

A First Principle Calculation of Full-Heusler Alloy Co2TiAl: LSDA+U Method

“…Two main LDA+U schemes are in widespread use today: The Dudarev [11] approach in which an isotropic screened on-site Coulomb interaction U is added and the Liechtenstein [9] approach in which the U and exchange (J) parameters are treated separately. Both the choice of LDA+U schemes on the orbital occupation and subsequent properties [12], as well as the dependence of the magnetic properties on the value of U [13], has recently been analyzed. It goes without saying that the Hubbard model [14] is of seminal importance in the study of modern condensed matter theory.…”