Ab Initio Studies of Metal Hexaboride Materials

Kevin M. Schmidt from our research group successfully defended his dissertation titled “Ab Initio Studies of Metal Hexaboride Materials” on May 08, 2017. Here is an abstract of his dissertation:


Metal hexaborides are refractory ceramics displaying a variety of electronic properties related to transport and spin states as the metal species are interchanged. A boron framework stitched through covalent bonds provides structural rigidity allowing these materials to withstand extreme operating conditions, while the particular choice of cation generally dictates the electrical properties. This work utilizes a variety of computational tools to study various aspects of these materials, including bulk dynamics, surface properties, hydrogen adsorption, and ternary mixture stability.