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dc.contributor.authorPandit, Premlata-
dc.contributor.authorRakshit, Bipul-
dc.contributor.authorSanyal, Sankar P-
dc.identifier.issn0975-1041 (Online); 0019-5596 (Print)-
dc.description.abstractFrom first-principles, the electronic and elastic properties of alkali-metal sulphides (Li2S, Na2S), with emphasis on the plane-wave pseudopotential method and the inclusion of the non-linear core correction for exchange and correlation have been investigated. At ambient condition, these compounds are found to crystallize in cubic anti-fluorite structure. This method is found to describe the properties of these materials rather well. In most of the cases, obtained ground state properties are in good agreement with experimental and theoretical results. From the electronic structure calculations, we found that Li2S is indirect band gap semiconductor whereas Na2S is direct band gap semiconductor within local density approximation (LDA).en_US
dc.sourceIJPAP Vol.47(11) [November 2009]en_US
dc.subjectPlane wave pseudopotentialen_US
dc.subjectAlkali-metal sulphidesen_US
dc.subjectElectronic propertiesen_US
dc.subjectElastic propertiesen_US
dc.titleElectronic and elastic properties of alkali-metal sulphides-Li2S and Na2Sen_US
Appears in Collections:IJPAP Vol.47(11) [November 2009]

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