AIP Publishing
Low Temperature Physics
,  volume 50 ,  issue 10 ,  pages 834-842

Machine-learning assistant DFT study of half-metallic full-Heusler alloy N2CaNa: Structural, electronic, mechanical, and thermodynamics properties

E. B. Ettah 1
, 
M. E. Ishaje 1
, 
K A Minakova 2
, 
V. A. Sirenko 3
, 
I. S. Bondar 3
1
 
2
 
Department of Physics, National Technical University “Kharkiv Polytechnic Institute” 2 , Kharkiv 61002, | 
3
 
B. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine 3 , Kharkiv 61103, | 
Publication type: Journal Article
Publication date: 2024-10-01
AIP Publishing
scimago Q4
wos Q4
SJR: 0.200
CiteScore: 0.9
Impact factor: 0.8
ISSN: 1063777X, 10906517
Abstract

We studied the structural, electronic, mechanical, and thermodynamic properties of N2CaNa full Heusler alloys using density functional theory (DFT). Results for the structural analysis establish structural stability with a minimum formation energy of 29.9 eV. The compound is brittle and mechanically stable, having checked out with the Pugh criteria. The B/G ratio of bulk modulus B to shear modulus G for N2CaNa is 4.766, hence the material is ductile. N2CaNa alloy is ductile in nature. The Debye model correctly predicts the low-temperature dependence of heat capacity, which is proportional to Debye’s T3 law. Just like the Einstein model, it also recovers the Dulong–Petit law at high temperatures, suggesting the thermodynamic stability of the compounds at moderate temperatures. The results demonstrate potential N2CaNa for applications in spintronics, structural engineering, and other fields requiring materials with tailored properties.

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Ettah E. B. et al. Machine-learning assistant DFT study of half-metallic full-Heusler alloy N2CaNa: Structural, electronic, mechanical, and thermodynamics properties // Low Temperature Physics. 2024. Vol. 50. No. 10. pp. 834-842.
GOST all authors (up to 50) Copy
Ettah E. B., Ishaje M. E., Minakova K. A., Sirenko V. A., Bondar I. S. Machine-learning assistant DFT study of half-metallic full-Heusler alloy N2CaNa: Structural, electronic, mechanical, and thermodynamics properties // Low Temperature Physics. 2024. Vol. 50. No. 10. pp. 834-842.
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TY - JOUR
DO - 10.1063/10.0028623
UR - https://pubs.aip.org/ltp/article/50/10/834/3315192/Machine-learning-assistant-DFT-study-of-half
TI - Machine-learning assistant DFT study of half-metallic full-Heusler alloy N2CaNa: Structural, electronic, mechanical, and thermodynamics properties
T2 - Low Temperature Physics
AU - Ettah, E. B.
AU - Ishaje, M. E.
AU - Minakova, K A
AU - Sirenko, V. A.
AU - Bondar, I. S.
PY - 2024
DA - 2024/10/01
PB - AIP Publishing
SP - 834-842
IS - 10
VL - 50
SN - 1063-777X
SN - 1090-6517
ER -
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@article{2024_Ettah,
author = {E. B. Ettah and M. E. Ishaje and K A Minakova and V. A. Sirenko and I. S. Bondar},
title = {Machine-learning assistant DFT study of half-metallic full-Heusler alloy N2CaNa: Structural, electronic, mechanical, and thermodynamics properties},
journal = {Low Temperature Physics},
year = {2024},
volume = {50},
publisher = {AIP Publishing},
month = {oct},
url = {https://pubs.aip.org/ltp/article/50/10/834/3315192/Machine-learning-assistant-DFT-study-of-half},
number = {10},
pages = {834--842},
doi = {10.1063/10.0028623}
}
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Ettah, E. B., et al. “Machine-learning assistant DFT study of half-metallic full-Heusler alloy N2CaNa: Structural, electronic, mechanical, and thermodynamics properties.” Low Temperature Physics, vol. 50, no. 10, Oct. 2024, pp. 834-842. https://pubs.aip.org/ltp/article/50/10/834/3315192/Machine-learning-assistant-DFT-study-of-half.