Nowotny-Juza phase KBeX (X= N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators

P Verma, C Singh, PK Kamlesh, K Kaur… - Journal of Molecular …, 2023 - Springer
In the present research, we have considered KBeX (X= N, P, As, Sb, and Bi) half-Heusler
compounds to study their inherent properties and have used FP-LAPW+ lo scheme with …

[HTML][HTML] DFT prediction of the stability and physical properties of M2GaB (M= Sc, V, Nb, Ta)

MR Rana, S Islam, K Hoque, GG Biswas… - Journal of Materials …, 2023 - Elsevier
This study explored the physical properties of MAX phase borides, M 2 GaB (M= Sc, V, Nb,
Ta), aided by the density functional theory (DFT) for the first time. The optimized lattice …

Characterization of structural, dynamic, optoelectronic, thermodynamic, mechanical and thermoelectric properties of AMgF3 (A= K or Ag) fluoro-perovskites …

SS Essaoud, SM Al Azar, AA Mousa… - Physica Scripta, 2023 - iopscience.iop.org
Born effective charges Z (i), β α*, dielectric tensors ε α, β and the dynamic stability for AgMgF
3 and KMgF 3 compounds were treated based on the harmonic and quasi-harmonic theory …

Opto-electronic, thermodynamic and charge carriers transport properties of Ta2FeNiSn2 and Nb2FeNiSn2 double half-Heusler alloys

K Berarma, SS Essaoud, AA Mousa… - Semiconductor …, 2022 - iopscience.iop.org
A computational research study of the structural, electronic, and optical characteristics of
double half-Heusler alloys Ta 2 FeNiSn 2 and Nb 2 FeNiSn 2 is presented by performing ab …

Stopping Voltage‐Dependent PCM and RRAM‐Based Neuromorphic Characteristics of Germanium Telluride

Y Abbas, SM Ansari, I Taha, H Abunahla… - Advanced Functional …, 2024 - Wiley Online Library
Recently, phase change chalcogenides, such as monochalcogenides, are reported as
switching materials for conduction‐bridge‐based memristors. However, the switching …

Electronic-structural, thermo-electric, and thermo-mechanical properties of M2AC and M2AB (M = Nb or Mo, A = Al or Ga) compounds

S Sâad Essaoud, AS Jbara - Indian Journal of Physics, 2023 - Springer
The effect of constituent atoms on the physical properties of the MAX phase compounds
M2AC and M2AB (M= Nb or Mo and A= Al or Ga) was studied theoretically. The obtained …

Study of new MAX phase materials: Sc2AX (A= Bi, Br; X= C, N, B) via Ab-initio method

R Akther, N Jahan, MA Ali - Materials Today Communications, 2024 - Elsevier
The ab-initio calculation has been used to investigate the physical properties of Sc–based
ternary MAX phases Sc 2 AX (A= Bi, Br; X= C, N, B), wherein Sc 2 BiN, Sc 2 BiB, and Sc 2 …

Investigation on Bi-induced changes on linear and non-linear optical parameters of As45-Se (55-x)-Bix chalcogenide glasses for photonic application

D Biswas, R Mondal, D Mandal, S Mondal - Journal of Non-Crystalline …, 2023 - Elsevier
Abstract The Bi-incorporated As 45-Se (55-x)-Bi x (x= 0, 2, 4, 6 at.%) chalcogenide glasses
have been synthesized by deploying the conventional melt quenching method. The non …

First‐Principle Calculations to Investigate Structural, Electronic, Elastic, Mechanical, and Optical Properties of K2CuX (X=As, Sb) Ternary Compounds

M Mbilo, R Musembi - Advances in Materials Science and …, 2022 - Wiley Online Library
Efficient materials with good optoelectronic properties are required for the good performance
of photovoltaic devices. In this work, we present findings of a theoretical investigation of the …

Investigation of optoelectronic & thermoelectric features of ZnCrX2 (X= S Se Te) chalcopyrite semiconductor using mBJ potential

MQ Shah, G Murtaza, M Shafiq, S Sharif… - Chinese Journal of …, 2023 - Elsevier
In the present investigation, we have examined the structural, optoelectronic and
thermoelectric properties of the compound ZnCrX 2 (X= S, Se, Te) using the full potential …