Kumar, Jagdish and Ahluwalia, P. K and Auluck, S. and Awana, V. P. S. (2012) Ab Initio Study of Magnetism in FeSe and FeTe. In: 56th DAE-Solid State Physics Symposium (SSPS), DEC 19-23, 2011, SRM Univ, Kattankulathur, INDIA.

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Magnetism in FeSe and FeTe systems is studied using density functional theory. Nonmagnetic (NM), ferromagnetic (FM) and three different antiferromagnetic (AFM) states are considered. We have investigated chalcogen height dependence of magnetism using LDA and GGA exchange correlations. For FeSe, LDA used for both structural optimization and magnetism, yields magnetic energies that seem close to experiments. For FeTe, LDA and GGA give different magnetic ground states for experimental zTe. For FeTe, GGA gives magnetic ground state that is found in experiments, which is in contrast to FeSe and pnictides.

Item Type: Conference or Workshop Item (Paper)
Subjects: Applied Physics/Condensed Matter
Depositing User: Users 27 not found.
Date Deposited: 05 Feb 2020 11:11
Last Modified: 05 Feb 2020 11:11
URI: http://npl.csircentral.net/id/eprint/3705

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