First-principles calculations to investigate structural, optoelectronics and thermoelectric properties of lead free Cs2GeSnX6 (X= Cl, Br)
D Behera, SK Mukherjee - Materials Science and Engineering: B, 2023 - Elsevier
In the present investigation, we examined the structural, elastic, electronic, optical as well as
thermoelectric features of Cs 2 GeSnX 6 (X= Cl, Br) double perovskite compounds …
thermoelectric features of Cs 2 GeSnX 6 (X= Cl, Br) double perovskite compounds …
Theoretical insight on the electronic band structure, mechanical, vibrational and thermodynamic characteristic of antiperovskites RE3InN (RE= Y and La)
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 …
thermodynamic features of antiperovskites RE 3 InN (RE= Y and La) compounds using the …
A Comprehensive First-Principles Investigation of SnTiO3 Perovskite for Optoelectronic and Thermoelectric Applications
In this work, the structural, elastic, electronic, thermodynamic, optical, and thermoelectric
properties of cubic phase SnTiO3 employing first-principles calculation are examined. The …
properties of cubic phase SnTiO3 employing first-principles calculation are examined. The …
First-principle analysis of optical and thermoelectric properties in alkaline-based perovskite compounds AInCl3 (A = K, Rb)
This study utilized density functional theory (DFT) within Wien2K code to assess the physical
characteristics of cubic halide perovskites AInCl3 (A= Rb, K). Structural optimization was …
characteristics of cubic halide perovskites AInCl3 (A= Rb, K). Structural optimization was …
Structural, electronic, optical, and thermoelectric studies on Zintl SrCd2Pn2 (Pn= P/As) compounds for solar cell applications: A First Principle Approach
Abstract Strontium-based Zintl materials SrCd 2 Pn 2 (Pn= P/As) have been investigated
here for their thermoelectric applications. The fundamental structural, optoelectronics and …
here for their thermoelectric applications. The fundamental structural, optoelectronics and …
Vibrational, mechanical, electronic and thermodynamic properties of rhenium-based perovskites XReO3 (X= Li, Be) by an ab-initio computation
First-principles density functional theory calculations were used to determine the structural,
elastic, electronic and thermodynamic properties of XReO 3 (X= Li, Be) cubic perovskite …
elastic, electronic and thermodynamic properties of XReO 3 (X= Li, Be) cubic perovskite …
Theoretical insights into the structural, optoelectronic, thermoelectric, and thermodynamic behavior of novel quaternary LiZrCoX (X= Ge, Sn) compounds based on first …
M Kumari, JA Abraham, R Sharma, D Behera… - RSC …, 2023 - pubs.rsc.org
The structural, magnetic, electronic, elastic, vibrational, optical, thermodynamic as well as
thermoelectric properties of newly predicted quaternary LiZrCoX (X= Ge, Sn) Heusler …
thermoelectric properties of newly predicted quaternary LiZrCoX (X= Ge, Sn) Heusler …
Electronic Properties, Linear and Nonlinear Performance of KAgCh (Ch = S, Se) Compounds: A First-Principles Study
In the current study, the peculiar nonlinear optical (NLO) properties of KAg Ch (Ch= S, Se)
and their structural, electronic, and thermodynamic properties are computed utilizing the FP …
and their structural, electronic, and thermodynamic properties are computed utilizing the FP …
Insight on structural, electronic and thermoelectric properties of perovskite AgBaCl3 by an Ab-initio for solar cell and renewable energy
The physical properties of the Ag-based perovskite compound AgBaCl 3 has been studied
utilizing FP-LAPW approach as embedded in WIEN2k code. The PBE-GGA approximation …
utilizing FP-LAPW approach as embedded in WIEN2k code. The PBE-GGA approximation …
Predicting structural, elastic, and optoelectronic properties of oxide perovskites HfXO3 (X= Be, Mg) employing the DFT approach
This study conducts a comprehensive exploration of the structural, electronic, elastic, and
optical properties of HfXO 3 (X= Be, Mg) perovskite compounds, employing density …
optical properties of HfXO 3 (X= Be, Mg) perovskite compounds, employing density …