The optical, magnetism and electronic characteristics of 16 types of transition metals
adsorbed puckered arsenene (TM-arsenene) were investigated by the first principles …

The elastic and thermodynamic properties of novel high entropy carbide (HfTaZrTi) C and
(HfTaZrNb) C are studied within density functional theory framework, adopting special quasi …

This paper presents the results of studying the processes of defect formation caused by
irradiation with protons with an energy of 1.5 MeV and doses of 1× 10 15, 1× 10 16, 1× 10 17 …

Based on density functional theory calculation in conjunction with quasi-harmonic Debye-
Grüneisen model, thermodynamic properties of (TaNbHfTiZr) C and (TaNbHfTiZr) N are …

The elastic properties of materials under pressure provide better understanding of some
basic physical aspects such as interatomic forces, elasticity, mechanical features, phase …

In order to develop design rules for novel nitride-based coatings, we investigate trends in
thermodynamic, structural, elastic, and electronic properties of Mo 1− x Ta x N single-phase …

The structural, elastic, electronic and optical properties of transition metal nitrides XN (X= Sc,
Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) are investigated by ab initio Density Functional Theory …

Nitridophosphates and nitridogermanates attract high interest in current research due to
their structural versatility. Herein, the elastic properties of GeP2N4 were investigated by …

Spin-gapless semiconductors (SGSs) can be viewed as a potential upcoming candidate for
spintronic applications, which bridge semiconductors and half-metallic materials (HMMs). In …

First-principles calculations in the framework of density functional theory have been
conducted to explore the structural, elastic, electronic and optical properties of two layered …