We present an ab initio study of the temperature dependent elastic constants of boron arsenide, a semiconductor that exhibits ultra-high thermal conductivity and is under investigation for thermal management in electronics. We test the consistency of our predictions by computing the temperature dependent sound velocity of the longitudinal acoustic mode along the direction and comparing with experiments. Furthermore, as a by-product, we present the room temperature phonon dispersions and the temperature dependent thermal expansion, isobaric heat capacity, and average Grüneisen parameter compared with the most updated experiments and previous calculations when available. Finally, we present the theoretical estimate of the temperature dependent mean square atomic displacements.
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28 June 2020
Research Article|
June 22 2020
Temperature dependent elastic constants and thermodynamic properties of BAs: An ab initio investigation
Cristiano Malica
;
Cristiano Malica
a)
1
International School for Advanced Studies (SISSA)
, Via Bonomea 265, 34136 Trieste, Italy
a)Author to whom correspondence should be addressed: [email protected]
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Andrea Dal Corso
Andrea Dal Corso
1
International School for Advanced Studies (SISSA)
, Via Bonomea 265, 34136 Trieste, Italy
2
IOM-CNR
, 34136 Trieste, Italy
Search for other works by this author on:
a)Author to whom correspondence should be addressed: [email protected]
J. Appl. Phys. 127, 245103 (2020)
Article history
Received:
April 17 2020
Accepted:
June 04 2020
Citation
Cristiano Malica, Andrea Dal Corso; Temperature dependent elastic constants and thermodynamic properties of BAs: An ab initio investigation. J. Appl. Phys. 28 June 2020; 127 (24): 245103. https://doi.org/10.1063/5.0011111
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