Stability of the tetragonal phase of BaZrO3 under high pressure [* Cross-Reference *]

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Rawat, Kanchan; Soni, Amit; Sahariya, Jagrati, 2022, "Stability of the tetragonal phase of BaZrO3 under high pressure [* Cross-Reference *]", https://lore.list.lu/citation?persistentId=perma:LIST.P4CBCI, LIST Open Repository, V1

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Description	This paper deals with structural, mechanical, electronic, optical, and thermoelectric properties of alkaline metal-based double perovskites (DPs), analyzed using density functional theory. Initially, structural and mechanical stability of A2ZrTiO6 (A = Mg, Ca, Sr, Ba) DPs have been analyzed by calculating formation energy, structural parameters, elastic constants, Young’s modulus, shear modulus and bulk modulus, Pugh ratio, etc., have been examined to explore for these DPs. Subsequently, the electronic properties reveal that the energy gap of these DPs ranges from 3 to 3.3 eV, demonstrating a decrease with the increasing atomic size of the cation. Moreover, application of pressure in the range of 0‒45 GPa significantly impacts the mechanical and electronic structure of these materials. In addition to electronic structure, the optical responses of these DPs have been determined through various parameters, including dielectric tensor, absorption, reflectivity, refraction, etc. Furthermore, the thermoelectric properties of A2ZrTiO6 (A = Mg, Ca, Sr, Ba) materials have been examined to understand their thermoelectric behavior. These results indicate a high power factor, a figure of merit for these DPs, highlighting their potential in thermoelectric applications. In summary, this study finds that these DPs exhibit a significantly high power factor, figure of merit, and electrical conductivity, along with a tunable band gap and strong absorption in the UV region. Consequently, these properties make them excellent candidates for thermoelectric and optoelectronic applications in the UV spectrum. The band gap range of these materials makes them ideal for UV applications, such as UV filters, solar panel encapsulation, and windshield glass. Additionally, their lead-free composition enhances their potential for use in renewable energy systems, including solar thermal energy storage. This research aims to address challenges in performance and sustainability by presenting promising lead-free alternatives for diverse energy technologies. (2022-11-30) *This entry has been automatically imported via Infodoc(ASO) CSV by LIST harvest scripts. Please refer to https://doi.org/10.1103/PhysRevB.106.064105 for the original and latest version of the dataset and data downloads* (2025-09-01)
Subject	Physics
Keyword	Alkaline earth metal, Density functional theory, Elastic property, Oxide double perovskites
License/Data Use Agreement	Custom Dataset Terms


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Citation Metadata

Persistent Identifier	perma:LIST.P4CBCI
Publication Date	2025-09-26
Title	Stability of the tetragonal phase of BaZrO3 under high pressure [* Cross-Reference *]
Other Identifier	https://doi.org/10.1103/PhysRevB.106.064105
Author	Rawat, Kanchan (National Institute of Technology Srinagar) Soni, Amit (Manipal University Jaipur) Sahariya, Jagrati (National Institute of Technology Srinagar)
Point of Contact	Use email button above to contact. LIST RDS (LIST)
Description	This paper deals with structural, mechanical, electronic, optical, and thermoelectric properties of alkaline metal-based double perovskites (DPs), analyzed using density functional theory. Initially, structural and mechanical stability of A2ZrTiO6 (A = Mg, Ca, Sr, Ba) DPs have been analyzed by calculating formation energy, structural parameters, elastic constants, Young’s modulus, shear modulus and bulk modulus, Pugh ratio, etc., have been examined to explore for these DPs. Subsequently, the electronic properties reveal that the energy gap of these DPs ranges from 3 to 3.3 eV, demonstrating a decrease with the increasing atomic size of the cation. Moreover, application of pressure in the range of 0‒45 GPa significantly impacts the mechanical and electronic structure of these materials. In addition to electronic structure, the optical responses of these DPs have been determined through various parameters, including dielectric tensor, absorption, reflectivity, refraction, etc. Furthermore, the thermoelectric properties of A2ZrTiO6 (A = Mg, Ca, Sr, Ba) materials have been examined to understand their thermoelectric behavior. These results indicate a high power factor, a figure of merit for these DPs, highlighting their potential in thermoelectric applications. In summary, this study finds that these DPs exhibit a significantly high power factor, figure of merit, and electrical conductivity, along with a tunable band gap and strong absorption in the UV region. Consequently, these properties make them excellent candidates for thermoelectric and optoelectronic applications in the UV spectrum. The band gap range of these materials makes them ideal for UV applications, such as UV filters, solar panel encapsulation, and windshield glass. Additionally, their lead-free composition enhances their potential for use in renewable energy systems, including solar thermal energy storage. This research aims to address challenges in performance and sustainability by presenting promising lead-free alternatives for diverse energy technologies. (2022-11-30) *This entry has been automatically imported via Infodoc(ASO) CSV by LIST harvest scripts. Please refer to https://doi.org/10.1103/PhysRevB.106.064105 for the original and latest version of the dataset and data downloads* (2025-09-01)
Subject	Physics
Keyword	Alkaline earth metal Density functional theory Elastic property Oxide double perovskites
Deposit Date	2022-11-30
Data Type	Article
Data Source	Physical Review B

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