Polymorphs of ZnV2O6 Under Pressure: a First Principle Investigation
Metadatos
Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
comunitat-uji-handle4:
INVESTIGACIONMetadatos
Título
Polymorphs of ZnV2O6 Under Pressure: a First Principle InvestigationFecha de publicación
2019-01-11Editor
American Chemical SocietyCita bibliográfica
BELTRAN, Armando Flors; GRACIA, Lourdes; ANDRÉS, Juan. Polymorphs of ZnV2O6 Under Pressure: a First Principle Investigation. The Journal of Physical Chemistry C, 2019, 123 (5), pp 3239–3253Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b12515Versión
info:eu-repo/semantics/acceptedVersionPalabras clave / Materias
Resumen
This work presents first-principle calculations on the pressure-dependence of the stabilities,
structures, and electronic properties of several polymorphs of ZnV2O6 under the pressure range 0-30
GPa. These properties ... [+]
This work presents first-principle calculations on the pressure-dependence of the stabilities,
structures, and electronic properties of several polymorphs of ZnV2O6 under the pressure range 0-30
GPa. These properties are analyzed and discussed in detail using the different parameterizations of the
exchange-correlation functional (B3LYP, HSE06, and PBE), and the results are compared with
available experimental data. An extensive search process was carried out on the potential energy
surface for a set of twelve possible polymorphs. Ten of them are stationary points, but only five have
positive frequency values in the range of 0-30 GPa, i.e., monoclinic brannerite (C2/m and C2),
orthorhombic columbite (Pbcn), trigonal CaAs2O6-type (P321), and triclinic NiV2O6-type (P1̅). The
monoclinic ThTi2O6-type (C2/c) phase presents a very low imaginary frequency around 50 cm-1
.
Orthorhombic SrV2O6-type and BaV2O6-type, tetragonal trirutile and trigonal PbSb2O6 -type structures
show several imaginary negative frequencies between -400 and -100 cm-1
. These imaginary
frequencies are indicative of structural instabilities. All attempts to try to converge the calculations to
obtain the MoLa2O6-type and HgV2O6-type polymorphs, by using the three functionals, have been
unsuccessful. For both brannerite,ThTi2O6-type, columbite, CaAs2O6-type, NiV2O6-type structures
numerical and analytical fittings were performed to obtain the lattice parameters, the bulk modulus, B,
and their pressure derivative, B′, and the energy-volume relationship of phases are analyzed.
Vibrational calculations were performed at each pressure for each polymorph and compared with
available experimental data. [-]
Proyecto de investigación
Universitat Jaume I (UJI-B2016-25) ; Generalitat Valenciana (PrometeoII/2014/022, ACOMP/2014/270, and ACOMP/2015/1202) ; Ministerio de Economía y Competitividad (Spain) (CTQ2015-65207-P) ; Spanish MALTA-Consolider Ingenio 2010 Program (CSD2007-00045).Derechos de acceso
Copyright © 2019 American Chemical Society
http://rightsstatements.org/vocab/InC/1.0/
info:eu-repo/semantics/openAccess
http://rightsstatements.org/vocab/InC/1.0/
info:eu-repo/semantics/openAccess
Aparece en las colecciones
- QFA_Articles [813]