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Ab initio study of the pressure effects on R2Mo2O7
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2008 (English)In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, E-ISSN 1879-2553, Vol. 69, no 9, 2245-2247 p.Article in journal (Refereed) Published
Abstract [en]

Structural parameters and Mo 4d bands in geometrically frustrated pyrochlore R2Mo2O7 (R: Nd, Sm, Gd, Tb, Dy) have been studied using ab initio methods. Both of chemical pressure and external pressure give linear behaviors of structural parameters. The chemical pressure affects more strongly on Mo-O-Mo bond angle, oxygen coordinate and lattice constant, whereas one electron bandwidth varies more rapidly with external pressure in good agreement with experimental results.

Place, publisher, year, edition, pages
2008. Vol. 69, no 9, 2245-2247 p.
Keyword [en]
Pyrochlore, Ab initio, Pressure
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-38075DOI: 10.1016/j.jpcs.2008.04.011ISI: 000260142000027Scopus ID: 2-s2.0-50949099369OAI: oai:DiVA.org:kth-38075DiVA: diva2:436142
Note
4th International Conference on Study of Matter at Extreme Conditions Location: Miami Beach, FL Date: APR 15-20, 2007 Available from: 2011-08-22 Created: 2011-08-22 Last updated: 2017-12-08Bibliographically approved

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