High-pressure properties of thallium orthovanadate from density-functional theory calculations
Subject:
Ab initio calculations
Phase transitions
High pressure
Pressure-induced amorphization
Band structure
Publication date:
Editorial:
Elsevier
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Abstract:
Thallium vanadate is the missing piece to fully understand the behavior of orthovanadates under high-pressure conditions. Here we report a computational study of TlVO4 under high pressure. Its properties and stability have been studied using the density-functional theory. We have found that TlVO4 undergoes at 2.7 GPa a phase transition from the CrVO4-type structure (described by space group Cmcm) to a wolframite-type structure (described by space group P2/c). In contrast to the behavior of isomorphic vanadates, a subsequent amorphization takes place beyond 6 GPa being it driven by dynamic instabilities. In addition to the structural analysis, we present a systematic study of elastic, vibrational, and bonding properties, as well as a characterization of the electronic band structure and electronic density of states. The distinctive behavior of TlVO4 is attributed to the contribution to the bonding of Tl 6s states. The implications of the observed phase transition and amorphization will be discussed.
Thallium vanadate is the missing piece to fully understand the behavior of orthovanadates under high-pressure conditions. Here we report a computational study of TlVO4 under high pressure. Its properties and stability have been studied using the density-functional theory. We have found that TlVO4 undergoes at 2.7 GPa a phase transition from the CrVO4-type structure (described by space group Cmcm) to a wolframite-type structure (described by space group P2/c). In contrast to the behavior of isomorphic vanadates, a subsequent amorphization takes place beyond 6 GPa being it driven by dynamic instabilities. In addition to the structural analysis, we present a systematic study of elastic, vibrational, and bonding properties, as well as a characterization of the electronic band structure and electronic density of states. The distinctive behavior of TlVO4 is attributed to the contribution to the bonding of Tl 6s states. The implications of the observed phase transition and amorphization will be discussed.
Patrocinado por:
T.O. thanks the financial support obtained through PRFU B00L02EP130220230001. D.E. and A.M. thanks the financial support of the Spanish Ministry of Science and Innovation (MCIN/AEI/10.13039/ 501100011033) under grants number PID2019-106383GB-C41/43, PID2022-138076NB-C41/44, and RED2022-134388-T. D.E. thanks the support from the Generalitat Valenciana (GV) under grants CIPROM/ 2021/075 and MFA/2022/007. This study is part of the Advanced Materials program supported by MCIN and GV with funding from the European Union NextGenerationEU (PRTR-C17. I1). R.F. thanks the financial support from the Spanish National Research Agency (AEI) through project PID2021–122588-NB-C21. D.E. thanks the Tirant supercomputer (Univ. de Valencia) for providing computational resources.
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