Ab-initio electronic structure and elastic properties of the compound ScV2Ga4

Abstract

The aim of the present project is the investigation of electronic and elastic properties of the compound ScV2Ga4, using ab-initio calculations within the scope of the Density Functional Theory (DFT). The ScV2Ga4 compound exhibits very interesting properties with regard to superconductivity, motivating the experimental work being carried out by one of the research groups within the department, and also explaining the motivation behind the present project. The calculations will be performed using the FP-LAPW+lo (Full Potential -- Linearized Augmented Plane Wave + local orbitals) method, as implemented in the WIEN2k computational code. Electronic structure calculations at 0\,K will be performed, in the non-superconducting state, which will provide the necessary information to derive equilibrium properties related to the electronic density, as the density of states, the Fermi surface, the energy of formation and, by calculating the elastic properties, the bulk modulus and other derived thermodynamic quantities, such as the heat capacity at constant pressure and the thermal expansion coefficient, as a function of the temperature, according to the Debye--Grüneisen quasi-harmonic model. Finally, the present project, beyond its scientific scope, aims also at preparing the student for a future graduate work in the electronic structure calculation research field. (AU)