In the framework of density functional theory, we investigated the structure and mechanical
properties of Janus monolayer LiZnX (X= N, P, As). The electronic and phonon transport …

The structural, electronic, vibrational, optical, thermodynamic and thermoelectric properties
of Nowotny–Juza filled tetrahedral semiconductor LiZnAs under high pressure is …

The first-principles tight-binding linear muffin-tin orbital method within the local density
approximation (LDA) has been used to calculate the ground-state properties, structural …

Using selective chemical mutation, we propose and investigate the electronic structure of an
alloy with the potential to fill the green gap left open by existing InGaN based emission …

Using first-principle calculations based on the density functional theory, we investigated the
pressure effect on the structural, electrical, elastic, thermodynamic, electronic and optical …

We have investigated the structural, elastic, electronic and optical properties of the filled
tetrahedral semiconductor α-LiMgSb using the pseudo-potential plane-wave approach …

The structural, electronic and optical properties of the LiCdN, LiCdP, LiCdAs and LiCdSb
filled-tetrahedral compounds have been explored from first-principles. The calculated …

A new cubic half-Heusler structure LiBeN can be derived from the zinc-blende BN, and has
a similar band structure to BN. The structural, elastic properties and band structures of LiBeN …

Ab-initio full potential augmented plane wave plus local orbitals method has been used to
investigate the structural phase transition, mechanical and optoelectronic properties of the …

The elastic and thermodynamic properties of the cubic zinc-blende (ZB) structure LiZnN
under high pressure and temperature are investigated by using ab initio plane-wave …