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Akademický článek

Pressure-Dependent Thermal and Mechanical Behaviour of a Molecular Crystal of Bromine

Autor: Madhavi H. Dalsaniya, Deepak Upadhyay, Paras Patel, Prafulla K. Jha, Krzysztof Jan Kurzydłowski, Dominik Kurzydłowski

Publikováno v: Molecules, Vol 29, Iss 19, p 4744 (2024)

This study investigates the pressure-dependent thermal and mechanical properties of solid bromine through density functional theory (DFT) calculations used in conjunction with the quasi-harmonic approximation (QHA). At ambient pressure, bromine cryst

Externí odkaz: https://doaj.org/article/49704b52f5d64f568cc8d875128888ee

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Akademický článek

Pressure-Dependent Thermal and Mechanical Behaviour of a Molecular Crystal of Bromine.

Autor: Dalsaniya, Madhavi H.^1,2 (AUTHOR) deepakupadhyay888@gmail.com, Upadhyay, Deepak² (AUTHOR), Patel, Paras³ (AUTHOR) pparas727@gmail.com, Jha, Prafulla K.³ (AUTHOR) prafullaj@yahoo.com, Kurzydłowski, Krzysztof Jan¹ (AUTHOR) krzysztof.kurzydlowski@pw.edu.pl, Kurzydłowski, Dominik² (AUTHOR) d.kurzydlowski@uksw.edu.pl

Publikováno v: Molecules. Oct2024, Vol. 29 Issue 19, p4744. 12p.

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Insights into the high-pressure behaviour of solid bromine from hybrid DFT calculations

Autor: Dalsaniya, Madhavi H., Kurzydłowski, Krzysztof Jan, Kurzydłowski, Dominik

Publikováno v: M. H. Dalsaniya, K. J. Kurzydlowski and D. Kurzydlowski, Phys. Rev. B, 2022, 106, 115128

Understanding the properties of molecular solids at high pressure is a key element in the development of new solid-state theories. However, the most commonly used generalized-gradient approximation (GGA) of the density functional theory (DFT) often f

Externí odkaz: http://arxiv.org/abs/2209.07746