The subject of structural phase transformations is not only of academic importance, but also of technological relevance. While a number of zero-temperature first-principles studies have been done on these types of transitions, less attention has been paid to the more difficult task of determining the effects of entropy on these transformations. Since almost all phase transitions occur at finite temperature, it is very important to consider the effects of thermal energy and whether they modify the results of zero-temperature band-structure calculations. Interest in developing such methods has, in particular, been appreciable for substitutional alloys. My research is devoted to applying the density functional theory to studying the structural phase transformation in materials at finite temperature.
