[HTML][HTML] Computational study of the structural, mechanical, electronic, optical and thermal properties of BaLiX (X= P, As, Sb) perovskites
This study explores the structural, optical, mechanical, electronic, and thermal characteristics
of ionic semiconductor compounds BaLiX (X= P, As, Sb) using Density Functional Theory …
of ionic semiconductor compounds BaLiX (X= P, As, Sb) using Density Functional Theory …
First-principle investigation on the thermoelectric properties of XCoGe (X= V, Nb, and Ta) half-Heusler compounds
X Xiong, R Wan, Z Zhang, Y Lei, G Tian - Materials Science in …, 2022 - Elsevier
Half-Heusler compound is a promising thermoelectric material due to its excellent
conversion performance. In this study, we investigate the electronic structure, and …
conversion performance. In this study, we investigate the electronic structure, and …
High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications
K Bilińska, MJ Winiarski - Crystals, 2023 - mdpi.com
As a result of the high-throughput ab initiocalculations, the set of 34 stable and novel half-
Heusler phases was revealed. The electronic structure and the elastic, transport, and …
Heusler phases was revealed. The electronic structure and the elastic, transport, and …
Study of the physical properties of the half-heusler XBrH with (X= sr, Ca and mg) compounds
Half-Heusler alloys are among the most promising thermoelectric materials for medium-and
high-temperature waste heat recovery applications. This study investigates the physical …
high-temperature waste heat recovery applications. This study investigates the physical …
First-principles study of the structural, mechanical, dynamical, and transport properties of Cs2NaInX6 [X= Br, I] for thermoelectric applications
T Atsue, OE Oyewande - Current Applied Physics, 2024 - Elsevier
Thermoelectricity generation techniques utilized for conversion of waste heat into electric
power are currently gaining prominence. It is necessary that for improved efficiency, the …
power are currently gaining prominence. It is necessary that for improved efficiency, the …
First-principles calculations to investigate optoelectronic of transition-metal half-Heusler alloys MTiSn (M= Pd and Pt) for optoelectronics applications
BO Alsobhi - Chemical Physics, 2025 - Elsevier
The structural, mechanical, optical, and electronic properties of half-Heuslers MTiSn (M= Pd
and Pt) are investigated using FP-LAPW incorporating the GGA-PBE. MTiSn crystallize in …
and Pt) are investigated using FP-LAPW incorporating the GGA-PBE. MTiSn crystallize in …
Ab initio predictions of magnetism and half-metallicity of (111)-surfaces of Co2CrSi full-Heusler alloy
The structural, electronic and magnetic properties of (111)-terminations of Co 2 CrSi full-
Heusler alloy have been investigated using density functional theory (DFT) based on the …
Heusler alloy have been investigated using density functional theory (DFT) based on the …
Mechanical and thermodynamic stabilities, half-metallic and thermoelectric comparison between CoFeMnZ (Z= Si, Ge) Heuslers by DFT
K Sarvazad, A Boochani, S Zarghani, B Darabi… - Applied Physics A, 2021 - Springer
The structural, electronic, thermoelectric, mechanical, and thermodynamic properties of the
new quaternary Heusler compounds, CoFeMnSi and CoFeMnGe, are studied using the first …
new quaternary Heusler compounds, CoFeMnSi and CoFeMnGe, are studied using the first …
[PDF][PDF] Assessing the thermoelectric properties of PdScBi half-Heusler alloy
We will be discussing the results of our probe into the thermoelectric properties of PdScBi
Half-Heusler alloy. This was achieved by combing the density functional theory with …
Half-Heusler alloy. This was achieved by combing the density functional theory with …