NAGIOS: RODERIC FUNCIONANDO

High-Pressure Properties of Wolframite-Type ScNbO4

Repositori DSpace/Manakin

IMPORTANT: Aquest repositori està en una versió antiga des del 3/12/2023. La nova instal.lació está en https://roderic.uv.es/

High-Pressure Properties of Wolframite-Type ScNbO4

dc.contributor.author	Ouahrani, Tarik
dc.contributor.author	Garg, Alka B.
dc.contributor.author	Rao, Rekha
dc.contributor.author	Rodríguez Hernández, Plácida
dc.contributor.author	Muñoz, Alfonso
dc.contributor.author	Badawi, Michael
dc.contributor.author	Errandonea Ponce, Daniel
dc.date.accessioned	2023-06-21T10:52:45Z
dc.date.available	2023-06-22T04:45:06Z
dc.date.issued	2022	es_ES
dc.identifier.citation	Ouahrani, T., Garg, A. B., Rao, R., Rodríguez-Hernández, P., Muñoz, A., Badawi, M., & Errandonea, D. (2022). High-Pressure Properties of Wolframite-Type ScNbO4. The Journal of Physical Chemistry C, 126 (9), 4664-4676.	es_ES
dc.identifier.uri	https://hdl.handle.net/10550/88401
dc.description.abstract	In this work, we used Raman spectroscopic and optical absorption measurements and first-principles calculations to unravel the properties of wolframite-type ScNbO4 at ambient pressure and under high pressure. We found that monoclinic wolframite-type ScNbO4 is less compressible than most wolframites and that under high pressure it undergoes two phase transitions at ∼5 and ∼11 GPa, respectively. The first transition induces a 9% collapse of volume and a 1.5 eV decrease of the band gap energy, changing the direct band gap to an indirect one. According to calculations, pressure induces symmetry changes (P2/c–Pnna–P2/c). The structural sequence is validated by the agreement between phonon calculations and Raman experiments and between band structure calculations and optical absorption experiments. We also obtained the pressure dependence of Raman modes and proposed a mode assignment based upon calculations. They also provided information on infrared modes and elastic constants. Finally, noncovalent and charge analyses were employed to analyze the bonding evolution of ScNbO4 under pressure. They show that the bonding nature of ScNbO4 does not change significantly under pressure. In particular, the ionicity of the wolframite phase is 61% and changes to 63.5% at the phase transition taking place at ∼5 GPa.	es_ES
dc.language.iso	en	es_ES
dc.publisher	ACS	es_ES
dc.subject	chemical calculations	es_ES
dc.subject	crystal structure	es_ES
dc.subject	electrical conductivity	es_ES
dc.subject	phase transitions	es_ES
dc.subject	space group	es_ES
dc.title	High-Pressure Properties of Wolframite-Type ScNbO4	es_ES
dc.type	journal article	es_ES
dc.subject.unesco	UNESCO::CIENCIAS TECNOLÓGICAS	es_ES
dc.identifier.doi	10.1021/acs.jpcc.1c10483	es_ES
dc.accrualmethod	CI	es_ES
dc.embargo.terms	0 days	es_ES
dc.type.hasVersion	VoR	es_ES
dc.rights.accessRights	open access	es_ES