Understanding and optimization of hard magnetic compounds from first principles

First principles calculations of the electronic structures of magnetic compounds

Magnetic susceptibility of insulators from first principles.

We present an ab initio approach for the computation of the magnetic susceptibility χ of insulators. The approach is applied to compute χ in diamond and in solid neon using density functional theory in the local density approximation, obtaining good agreement with experimental data. In solid neon, we predict an observable dependence of χ upon pressure. 75.20.-g, 71.15.-m, 71.15.Mb Typeset using...

Understanding hierarchical protein evolution from first principles.

We propose a model that explains the hierarchical organization of proteins in fold families. The model, which is based on the evolutionary selection of proteins by their native state stability, reproduces patterns of amino acids conserved across protein families. Due to its dynamic nature, the model sheds light on the evolutionary time-scales. By studying the relaxation of the correlation funct...

Understanding nanostructure formation from first principles

In recent years, nanotechnology found its way into various fields of our life, ranging from applications in pharmacy or food technology to miniaturized electronic or optical devices. Functional surface coatings are among the most well known applications. Bottom up design is one of the most promising possibilities to build new materials with specifically tailored properties. During the last deca...

Thermal conductivity of half-Heusler compounds from first-principles calculations

conductivity of half-Heusler compounds from first-principles calculations. Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. We demonstrate successful application of...