Structural, electronic, mechanical, and dynamical properties of scandium carbide

Abstract

We report results of first-principles calculations for the structural, mechanical, dynamical and electronic properties of Scandium Carbide (ScC) compound, using a Full-Potential Linearized-Augmented Plane Wave (FP-LAPW) method based on density functional theory, within the generalized gradient approximation (GGA). The computed ground states properties; lattice constants, bulk modulus and the pressure derivative of the bulk modulus (a0, B and B') are in good agreement with former works. The calculated transition pressures from the rocksalt (NaCl) structure to the CsCl structure and from the NiAs to CsCl are found to be 111.0 GPa and 27.15GPa, respectively. It was found, that NaCl and NiAs are mechanically and dynamically the stable phases, with NaCl considered as the ground state phase. In contrast, the Zincblende (ZB) and CsCl are both unstable phases mechanically and dynamically. Wurtzite (WZ) phase was found mechanically stable and dynamically not, which might be a possible indication for a metastable phase. The electronic structures reveal that all the considered structures have a metallic character. Upon our best knowledge, for the first time, the mechanical and dynamical properties of the studied structures beside NaCl were calculated.

Keywords

• Elastic
• Electronic
• Optical
• Transition pressure
• FP-LAPW