Quantum Matter Simulation

Abstract
Electronic and Magnetic Studies of Heusler Compounds XFe2Si (X=Ti and V): A First Principles Study

This research will examine the effects of non-thermal physical parameters on the electronic and magnetic properties of a ternary intermetallic system, XFe2Si (X=Ti and V). This compound has d- group elements, Ti and Fe, resulting in strongly correlated electrons after hybridization. This creates an unpredictable electron behavior within the crystal structure, which can potentially be a source of novel physical properties. The compounds’ ground state was examined using computational methods with the Expanse supercomputer and Quantum Espresso. First, the ground state was examined with volume optimization (VO) by using the method of VC-relax and then SCF calculations, followed by an analysis using the Equation of State (EOS). The ground state of TiFeSi was a non-magnetic semiconductor, and VFeSi was a ferromagnetic metal. The crystal structure, magnetic moment, and effects of pressure and chemical doping on each compound are analyzed and discussed. 

Team Members