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InBO3 and ScBO3 at high pressures: an ab initio study of elastic and thermodynamic properties

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InBO3 and ScBO3 at high pressures: an ab initio study of elastic and thermodynamic properties

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Gomis, O.; Ortiz, HM.; Sans Tresserras, JÁ.; Manjón Herrera, FJ.; Santamaría-Pérez, D.; Rodríguez-Hernández, P.; Muñoz, A. (2016). InBO3 and ScBO3 at high pressures: an ab initio study of elastic and thermodynamic properties. Journal of Physics and Chemistry of Solids. 98:198-208. doi:10.1016/j.jpcs.2016.07.002

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Title: InBO3 and ScBO3 at high pressures: an ab initio study of elastic and thermodynamic properties
Author:
UPV Unit: Universitat Politècnica de València. Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica - Centre de Tecnologies Físiques: Acústica, Materials i Astrofísica
Universitat Politècnica de València. Instituto de Diseño para la Fabricación y Producción Automatizada - Institut de Disseny per a la Fabricació i Producció Automatitzada
Universitat Politècnica de València. Escuela Técnica Superior de Ingeniería del Diseño - Escola Tècnica Superior d'Enginyeria del Disseny
Universitat Politècnica de València. Escuela Politécnica Superior de Alcoy - Escola Politècnica Superior d'Alcoi
Issued date:
Abstract:
We have theoretically investigated the elastic properties of calcite-type orthoborates ABO(3) (A= Sc and In) at high pressure by means of ab initio total-energy calculations. From the elastic stiffness coefficients, we ...[+]
Subjects: Oxides , Semiconductors , Ab initio calculations , High pressure , Mechanical properties
Copyrigths: Reconocimiento - No comercial - Sin obra derivada (by-nc-nd)
Source:
Journal of Physics and Chemistry of Solids. (issn: 0022-3697 ) (eissn: 1879-2553 )
DOI: 10.1016/j.jpcs.2016.07.002
Publisher:
Elsevier
Publisher version: http://dx.doi.org/10.1016/j.jpcs.2016.07.002
Thanks:
This study is supported by the Spanish MICINN projects MAT2013-46649-C4-2-P/3-P and MAT2015-71070-REDC. H.M.O., A.M., and P.R-H. acknowledge computing time provided by Red Espanola de Supercomputacion (RES) and MALTA-Cluster. ...[+]
Type: Artículo

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