Properties of RbHgF3 fluoro-perovskite under growing hydrostatic pressure from first-principles calculations

Mercury fluoro-perovskites based on Rubidium have a lot of technical relevance nowadays, especially in optical and semiconductive applications. A Cambridge Serial Total Energy Package code analysis using the Density Functional Theory was performed to calculate the structural, electronic, elastic, op...

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Autores principales:	M. Atikur Rahman, Md. Majibul Haque Babu, Syeda Karimunnesa, Md. Ibrahim Kholil
Formato:	article
Lenguaje:	EN
Publicado:	AIP Publishing LLC 2021
Materias:	Physics QC1-999
Acceso en línea:	https://doaj.org/article/7913ae6d85be49c88912befb5b1b360f
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spelling	oai:doaj.org-article:7913ae6d85be49c88912befb5b1b360f2021-12-01T18:52:06ZProperties of RbHgF3 fluoro-perovskite under growing hydrostatic pressure from first-principles calculations2158-322610.1063/5.0068050https://doaj.org/article/7913ae6d85be49c88912befb5b1b360f2021-11-01T00:00:00Zhttp://dx.doi.org/10.1063/5.0068050https://doaj.org/toc/2158-3226Mercury fluoro-perovskites based on Rubidium have a lot of technical relevance nowadays, especially in optical and semiconductive applications. A Cambridge Serial Total Energy Package code analysis using the Density Functional Theory was performed to calculate the structural, electronic, elastic, optical, and thermodynamic characteristics as well as the bonding nature of cubic fluoro-perovskites RbHgF3 under various hydrostatic pressures. To determine the total energy, the Perdew–Berke–Ernzerhof generalized gradient approximation was used to manage the exchange–correlation potential. The effects of hydrostatic pressure are studied in the region of 0–20 GPa, which maintains the cubic stable condition of RbHgF3 fluoro-perovskite. Experimental and prior theoretical results agree well with the calculated lattice parameters. When the pressure reached 20 GPa from 0 GPa, the volume, bond length, and lattice constant decreased. The bandgaps demonstrate an indirect band structure, with substantial reductions at various external forces. The total density of states reveals a non-metallic behavior. Mechanical properties satisfy the stability criteria until 20 GPa for this compound, and ductile behavior is also found within that pressure range. External stress modifies the optical characteristics a bit such as the complicated dielectric function, absorption, conductivity, and reflectivity. The presence of blue shift is confirmed by the movement of absorption edges toward higher energies, making this material an intriguing option for optical devices.M. Atikur RahmanMd. Majibul Haque BabuSyeda KarimunnesaMd. Ibrahim KholilAIP Publishing LLCarticlePhysicsQC1-999ENAIP Advances, Vol 11, Iss 11, Pp 115201-115201-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Physics QC1-999
spellingShingle	Physics QC1-999 M. Atikur Rahman Md. Majibul Haque Babu Syeda Karimunnesa Md. Ibrahim Kholil Properties of RbHgF3 fluoro-perovskite under growing hydrostatic pressure from first-principles calculations
description	Mercury fluoro-perovskites based on Rubidium have a lot of technical relevance nowadays, especially in optical and semiconductive applications. A Cambridge Serial Total Energy Package code analysis using the Density Functional Theory was performed to calculate the structural, electronic, elastic, optical, and thermodynamic characteristics as well as the bonding nature of cubic fluoro-perovskites RbHgF3 under various hydrostatic pressures. To determine the total energy, the Perdew–Berke–Ernzerhof generalized gradient approximation was used to manage the exchange–correlation potential. The effects of hydrostatic pressure are studied in the region of 0–20 GPa, which maintains the cubic stable condition of RbHgF3 fluoro-perovskite. Experimental and prior theoretical results agree well with the calculated lattice parameters. When the pressure reached 20 GPa from 0 GPa, the volume, bond length, and lattice constant decreased. The bandgaps demonstrate an indirect band structure, with substantial reductions at various external forces. The total density of states reveals a non-metallic behavior. Mechanical properties satisfy the stability criteria until 20 GPa for this compound, and ductile behavior is also found within that pressure range. External stress modifies the optical characteristics a bit such as the complicated dielectric function, absorption, conductivity, and reflectivity. The presence of blue shift is confirmed by the movement of absorption edges toward higher energies, making this material an intriguing option for optical devices.
format	article
author	M. Atikur Rahman Md. Majibul Haque Babu Syeda Karimunnesa Md. Ibrahim Kholil
author_facet	M. Atikur Rahman Md. Majibul Haque Babu Syeda Karimunnesa Md. Ibrahim Kholil
author_sort	M. Atikur Rahman
title	Properties of RbHgF3 fluoro-perovskite under growing hydrostatic pressure from first-principles calculations
title_short	Properties of RbHgF3 fluoro-perovskite under growing hydrostatic pressure from first-principles calculations
title_full	Properties of RbHgF3 fluoro-perovskite under growing hydrostatic pressure from first-principles calculations
title_fullStr	Properties of RbHgF3 fluoro-perovskite under growing hydrostatic pressure from first-principles calculations
title_full_unstemmed	Properties of RbHgF3 fluoro-perovskite under growing hydrostatic pressure from first-principles calculations
title_sort	properties of rbhgf3 fluoro-perovskite under growing hydrostatic pressure from first-principles calculations
publisher	AIP Publishing LLC
publishDate	2021
url	https://doaj.org/article/7913ae6d85be49c88912befb5b1b360f
work_keys_str_mv	AT matikurrahman propertiesofrbhgf3fluoroperovskiteundergrowinghydrostaticpressurefromfirstprinciplescalculations AT mdmajibulhaquebabu propertiesofrbhgf3fluoroperovskiteundergrowinghydrostaticpressurefromfirstprinciplescalculations AT syedakarimunnesa propertiesofrbhgf3fluoroperovskiteundergrowinghydrostaticpressurefromfirstprinciplescalculations AT mdibrahimkholil propertiesofrbhgf3fluoroperovskiteundergrowinghydrostaticpressurefromfirstprinciplescalculations
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Properties of RbHgF3 fluoro-perovskite under growing hydrostatic pressure from first-principles calculations

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