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Role of correlation effects in the superconducting material: InV(6)S(8)
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2011 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 99, no 22, 221904- p.Article in journal (Refereed) Published
Abstract [en]

In this letter, we present the high pressure studies to compute the structural parameters and electronic structure of InV(6)S(8), using the first principles density functional theory (DFT) and DFT+U methods. While LDA and GGA fail to give the correct electronic and structural properties, the DFT+U method performs well to reproduce the experimental observed quantities of InV(6)S(8). We analyze the electronic structures and nesting of InV(6)S(8) at different pressure values and show that the nesting of energy bands reduces with compression. Finally, we conclude that the Hubbard like correction is necessary to take into account the correlation effects, which are very important in the correct description of InV(6)S(8), by choosing the moderate value of U.

Place, publisher, year, edition, pages
2011. Vol. 99, no 22, 221904- p.
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-63271DOI: 10.1063/1.3664219ISI: 000298244500019ScopusID: 2-s2.0-82955187829OAI: diva2:483509
QC 20120125Available from: 2012-01-25 Created: 2012-01-23 Last updated: 2012-01-25Bibliographically approved

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Ahuja, Rajeev
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