Phase transitions are a common phenomenon in condensed matter and act as a critical
degree of freedom that can be employed to tailor the mechanical or electronic properties of …

We report and discuss the results of a detailed first-principles calculations of the structural,
elastic, electronic, optical and thermoelectric properties of the new Zintl phase dibarium zinc …

Strain glass is a new strain state discovered recently in ferroelastic systems that is
characterized by nanoscale martensitic domains formed through a freezing transition. These …

Ab initio full-potential (linearized) augmented plane-wave plus local orbitals (FP-(L) APW+
lo) calculations are performed to study the hydrostatic pressure dependence of the …

Practically all elastic single crystals are anisotropic, which calls for an appropriate universal
measure to quantify the extent of anisotropy. A review of the existing anisotropy measures in …

An anisotropy index seeks to quantify how directionally dependent the properties of a
system are. In this article, the focus is on quantifying the elastic anisotropy of crystalline …

The interests and priorities of lead-free halide perovskites are receiving more attention from
the research community due to their various strata of scientific and engineering disciplines …

Density functional FP-LAPW+ lo method calculations were performed to explore the
structural, electronic, optical, elastic, thermoelectric and thermodynamic properties of the …

First-principles density functional calculations were performed to investigate the structural
parameters, elastic moduli and related properties, electronic band structure and optical …

In the present study, the structural and hitherto uninvestigated mechanical (elastic stiffness
constants, machinability index, Cauchy pressure, anisotropy indices, brittleness/ductility …