The Full-Potential Linearized-Augmented Plane Wave with Local Orbitals
method (FPLAPW + LO) and the generalised gradient approximation
(GGA) exchange–correlation potential are used to study the structural,
electronic, elastic and mechanical properties of five different structures
of ScX [X = S, Se]. The electronic properties are calculated using the
modified Becke–Johnson (mBJ) approach. The elastic constants are
calculated using the total energy approach with the package developed
by Morteza Jamal. This is the first study of the properties of hexagonal
structures of ScS and ScSe and awaits experimental results. Our results
show that the NiAs phase of ScSe is stable and has a lower minimum
energy than the rock-salt (RS) phase. Our calculated lattice parameters
are in agreement with the literature and the electronic calculations show
that ScS and ScSe are metallic in all five of the studied phases.

Title

PHASE TRANSITIONS

Publisher

TAYLOR & FRANCIS LTD

Publisher Country

United Kingdom

Indexing

Thomson Reuters

Impact Factor

1.026

Publication Type

Both (Printed and Online)

Volume

93

Year

2020

Pages

773–783