Computational Study of Transition Metal Phosphate Materials

Wake Forest University, Winston Salem NC

Investigators

Abstract

This award supports computational and theoretical research and education focused on crystalline transition metal phosphate materials, such as LiFePO4 and related materials. These materials display a wide range of interesting physical and chemical properties that are not well understood. In addition to being of fundamental scientific interest, these materials are also of technological interest with potential use in secondary batteries and as catalysts. The PI plans a systematic computational study of the structural, magnetic and electronic properties of these materials. The aim, in part, is to understand how to control the structural, magnetic, and electric current carrying properties of these materials. The PI will develop reliable first-principles computational tools with an aim to accurately calculate properties of narrow d-band materials. This will involve developing techniques beyond standard density-functional-theory-based methods and new methods for analyzing electronic correlations. Models will be developed in order to understand thermal properties, such as lattice vibrations, phase transformations, and ionic diffusion. This modest award supports graduate level education in the area of electronic structure theory for two students. %%% This award supports computational and theoretical research and education focused on crystalline transition metal phosphate materials, such as LiFePO4 and related materials. These materials display a wide range of interesting physical and chemical properties that are not well understood. In addition to being of fundamental scientific interest, these materials are also of technological interest with potential use in secondary batteries and as catalysts. The PI plans a systematic computational study of the structural, magnetic and electronic properties of these materials. The aim, in part, is to understand how to control the structural, magnetic, and electric current carrying properties of these materials. The PI aims to develop new computational methods that will be needed to accurately simulate materials in which electrons derived from atomic d-orbitals play an important role in determining materials properties. Such materials display a wide range of interesting properties that have often proven difficult to understand and even more difficult to reliably predict. Apart from discovering new fundamental physics, this quest may also help guide the discovery of new materials for new technologies. This modest award supports graduate level education in the area of electronic structure theory for two students. ***