We report results of first-principles calculations for the structural, mechanical, dynamical and electronic prop­
erties 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 (a 0 , 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.

Title

Results in Physics

Publisher

ELSEVIER

Publisher Country

Netherlands

Indexing

Thomson Reuters

Impact Factor

3.0

Publication Type

Prtinted only

Volume

21

Year

2021

Pages

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