Investigation of structural, elastic, electronic, and optical properties of lead-free double perovskites CsXBeBr (X = Ge, Sn): a first-principles DFT study.

Context: In this study, the structural, elastic, electronic, and optical properties of CsGeBeBr and CsSnBeBr halide double perovskites (HDPs) were investigated using density functional theory (DFT) calculations. Notably, the Tran-Blaha modified Becke-Johnson (TB-mBJ) method was employed to predict indirect band gaps of 2.434 eV for CsGeBeBr and 2.

Assessing the viability of hydrogen-based perovskites for optoelectronic and thermoelectric applications via first principle modeling.

Context: In this study, we delve into the physical characteristics of six hydride perovskites of ABH-type materials (CsCaH, CsSrH, KMgH, LiBaH, NaBeH, and RbCaH). Our investigation primarily focuses on assessing their structural stability by determining the enthalpy of formation and examining the dispersion of phonons. Using band structure calculations, we discern the characteristics of semiconductors, observing a direct bandgap in all four perovskites except NaBeH and KMgH, which exhibit indirect gaps.

Structural, elastic, electronic, and optical properties of lead-free halide double perovskites CsBꞌBꞌꞌBr (BꞌBꞌꞌ: BeMg, CdBe, CdGe, GeMg, GeZn, MgZn): Ab initio calculations.

Context: In our study, we theoretically investigated the structural, elastic, electronic, and optical characteristics of halide double perovskites (DPs) CsB'B''Br (B'B'': BeMg, CdBe, CdGe, GeMg, GeZn, MgZn). Structural stabilities were assessed based on the enthalpy of formation, tolerance factor, and elastic constants. Ductile and brittle behavior was examined using Poisson and Pugh's ratios.

Study of mechanical, optical, and thermoelectric characteristics of Ba XMoO (X = Zn, Cd) double perovskite for energy harvesting.

The double perovskites are become the emerging aspirant to fulfill the demand of energy. Therefore, the optoelectronic, elastic and transport characteristics of Ba XMoO (X = Zn, Cd) are addressed systemically. The elastic constants show the mechanical stability.

Theoretical insight of stabilities and optoelectronic properties of double perovskite CsCuIrF: Ab-initio calculations.

Context: In this study, we predict the stability, elastic, electronic and optical properties of double perovskite (DP) CsCuIrF. The detailed investigation of electronic structure and optical properties to find the suitability of DP CsCuIrF for device applications. From the structural optimization results, the stability of DP (CsCuIrF) is in cubic order and belongs to the Fm-3 m space group (#225) with a nonmagnetic (NM) state.

A theoretical investigation of the lead-free double perovskites halides Rb XCl (X = Se, Ti) for optoelectronic and thermoelectric applications.

In this study, structural, electronic, optical, thermoelectric, and thermodynamics properties of vacancy-ordered double perovskites Rb XCl (X = Se, Ti) were explored theoretically. The results revealed that Rb2SeCl6 and Rb TiCl are indirect band gap (E ) semiconductors with E values of 2.95 eV, and 2.

First-principles calculations to investigate physical properties of orthorhombic perovskite YBO (B = Ti & Fe) for high energy applications.

Orthorhombic oxide perovskite compounds are very promising materials for the applications of optoelectronics and thermal barrier coating. This work represents a numerical simulation of YBO compounds through the first-principles approach. The electronic and magnetic properties are investigated employing the general gradient approximation (GGA) coupled to the integration of the Hubbard U-term which is the GGA + U.

Computational study of structural, elastic and electronic properties of lithium disilicate (Li(2)Si(2)O(5)) glass-ceramic.

The objective of this study is to investigate theoretically the structural, elastic and electronic properties of Lithium Disilicate (LD) crystal (Li2Si2O5), using the pseudo potential method based on Density Functional Theory (DFT) with the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA). The calculated structural properties namely the equilibrium lattice parameters and cell volume are in good agreement with the available experimental results. However, for the LD crystal elastic moduli: Shear modulus G, Young's modulus E and Poisson's ratio ν we have found a discrepancy between our theoretical values and experimental ones reported in polycrystalline sample containing LD crystals.