In this study, structural, electronic, optical, thermoelectric, and thermodynamics properties of
vacancy‐ordered double perovskites Rb2XCl6 (X= Se, Ti) were explored theoretically. The …

Lead‐free double perovskites are unique materials for transport and optoelectronic
applications that use clean resources to generate energy. Using first‐principle computations …

The double perovskites are become the emerging aspirant to fulfill the demand of energy.
Therefore, the optoelectronic, elastic and transport characteristics of Ba2XMoO6 (X= Zn, Cd) …

Investigations of stable lead-free perovskites have ignited an increasing interest in
overcoming lead-based perovskites' instability and toxicity problems. This study thoroughly …

Explorations of stable lead-free perovskites have currently achieved substantial interest to
overcome the instability and avoid toxicity related issue faced with the lead-based …

The advancements of additive manufacturing enabled progressive investigations of many
atomic lattice-mimicking structures, plate-and sheet-based cellular materials. While such …

The purpose of the current work is to examine the structural, elastic, phonon, and
thermodynamic features of antiperovskites RE 3 InN (RE= Y and La) compounds using the …

Ni3Al-based superalloys have excellent mechanical properties which have been widely
used in civilian and military fields. In this study, the mechanical properties of the face-centred …

The first-principles calculations were used to predict the anisotropic elasticity and thermal
properties of hexagonal (hP4-WB 3, hP8-WB 3 and hP16-WB 3) and trigonal (hR24-WB 3) …

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