Realistic Modeling of Complex Oxide Materials

TL;DR

This paper presents a method to construct low-energy models for complex oxide materials based on first-principles calculations, enabling detailed study of their electronic and magnetic properties relevant for applications.

Contribution

It introduces a novel approach combining density functional theory with many-body techniques to model transition-metal oxides near the Fermi level.

Findings

Successful modeling of multiferroic manganites

Analysis of spin-orbital-lattice coupling in RVO3

Demonstration of the method's effectiveness on real materials

Abstract

Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various applications. From the viewpoint of electronic structure, these phenomena are frequently related to the behavior of a small group of states close to the Fermi level. The basic idea of this project is to construct a low-energy model for the states near the Fermi level on the basis of first-principles density functional theory, and to study this model by modern many-body techniques. After a brief review of the method, the abilities of this approach will be illustrated on a number of examples, including multiferroic manganites and spin-orbital-lattice coupled phenomena in RVO3 (R being the three-valent element).