First-principles design of spintronics materials

First Principles Modeling for Research and Design of New Materials

First principles computation can be used to investigate an design materials in ways that can not be achieved with experimental means. We show how computations can be used to rapidly capture the essential physics that determines the useful properties in different applications. Some applications for predicting crystal structure, thermodynamic and kinetic properties, and phase stability are discus...

MATERIALS DESIGN FROM FIRST PRINCIPLES : stability and magnetism of nanolaminates

Materials Design of Visible-Light Ferroelectric Photovoltaics from First Principles

Further improvement of the power conversion efficiencies of conventional perovskite ferroelectric oxides has been strongly impeded by their wide band gaps. Here, we use several band gap engineering strategies to design low band gap ferroelectric materials from first principles. We show that polarization rotation is useful for reducing the band gaps of strongly distorted perovskites. A variety o...

Progress on first-principles-based materials design for hydrogen storage.

This article briefly summarizes the research activities in the field of hydrogen storage in sorbent materials and reports our recent works and future directions for the design of such materials. Distinct features of sorption-based hydrogen storage methods are described compared with metal hydrides and complex chemical hydrides. We classify the studies of hydrogen sorbent materials in terms of t...

Thermal properties of materials from first principles

In the search of clean and efficient energy sources intermediate temperature solid oxide fuel cells are among the prime candidates. What sets the limit of their efficiency is the solid electrolyte. A promising material for the electrolyte is ceria. This thesis aims to improve the characteristics of these electrolytes and help provide thorough physical understanding of the processes involved. Th...