EFFECTS OF PRESSURE ON THE STRUCTRAL, ELECTRONIC AND MECHANICAL PROPERTIES OF THE TERNARY HALF HEUSLER COMPOUND VRuSb

ABSTRACT

 Heusler alloys have been of great interest to researchers. The use of VRuSb in practical engineering is our main concern, determining of or not it can withstand different pressures exerted on it during machining without fracture or losing its properties.

We have calculated the Mechanical and Electronic properties of VRuSb along with the impact of pressure on these properties using Quantum ESPRESSO (QE), an open source first principles code, based on density-functional theory, plane waves, and pseudopotentials

Our results show that VRuSb naturally is a semiconductor but with increase in pressure beyond 10GPa results in a transition into a conductor and it exhibits positive mechanical behavior to pressure increase.