We have performed a first principles study of structural, mechanical, electronic, and optical
properties of orthorhombic Sb2S3 and Sb2Se3 compounds using the density functional …

We report systematic results from ab initio calculations with density functional theory on
three cubic structures, zincblende (zb), rocksalt (rs) and cesium chloride (cc), of the ten 3d …

A systematic high-pressure study of the CdN x (x= 2, 3, 4, 5, and 6) system is performed by
using the first-principles calculation method in combination with the particle swarm …

RuAl 2 shows the abnormal semiconductor property. However, the relationship between
structure, electronic and mechanical properties of RuAl 2 is not well understood. In this …

We endeavour to explore the high-pressure study in the aurophilic AuI within the state-of-the-
art of first principles. The impediment of expressing precise ground-state features of …

The structural, mechanical, electronic, and optical properties of orthorhombic Bi 2 S 3 and Bi
2 Se 3 compounds have been investigated by means of first principles calculations. The …

Noble metal nanoparticles are attractive catalytic materials because of the excellent physical
and chemical properties. However, the structural stability and hydrogenation mechanism of …

The anisotropic elastic properties of XYSb (X= Ti, Zr, Hf; Y= Si, Ge) compounds have been
investigated by using first-principles calculations based on density functional theory. The …

The aim of this paper is a comparative study of structural stability and mechanical and
optical properties of fluorapatite (FA)(Ca 5 (PO 4) 3 F) and lithium disilicate (LD)(Li 2 Si 2 O …

ABSTRACT A comprehensive investigation of the structural, elastic, and lattice dynamical
properties for ZrMo2 and HfMo2 with C14, C15, C36, and CeCu2 phases are conducted …