Realistic Modeling of Complex Oxide 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).

3 pages, 6 figures, Conference on Computational Physics 2009

References in corpus (5)

• Quantum Versus Jahn-Teller Orbital Physics in YVO${}_3$ and LaVO${}_3$
• Long-Range Magnetic Interactions Induced by the Lattice Distortions and the Origin of the E-type Antiferromagnetic Phase in the Undoped Orthorhombic Manganites
• Orbital Polarization in Itinerant Magnets
• Magnetic ground state and multiferroicity in BiMnO${}_3$
• Correlation Energies in Distorted 3d-$t_{2g}$ Perovskite Oxides