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Investigations on electronic, Fermi surface, Curie temperature and optical properties of Zr2CoAl
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Materials Technology. Uppsala University, Sweden.
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2017 (English)In: Journal of Solid State Chemistry, ISSN 0022-4596, E-ISSN 1095-726X, Vol. 247, p. 97-104Article in journal (Refereed) Published
Abstract [en]

Using full-potential local-orbital minimum-basis along with spin-polarized relativistic Korringa-Kohn-Rostoker methods, we study the electronic, Fermi surface, Curie temperature and optical properties of Zr2CoAl alloy. The alloy with Li2AgSb and Cu2MnAl structures are compared in terms of magnetic properties, and the electronic structures in two structures are also discussed. According to the calculated electronic states, it finds that the Zr2CoAl with Li2AgSb structure is half-metallic ferromagnet with an integral magnetic moment of 2.00μB, meanwhile we also notice the d-d and p-d hybridizations are responsible for the formation of minority-spin gap, furthermore, the fat-bands are applied to discuss the mixture between d and p electrons in the vicinity of the Fermi level. The Fermi surfaces related to the valence bands are constructed, and it is found that the spin-up valence bands 26, 27 and 28 across the Fermi energy dominate the nature of electrons. By mapping the system onto a Heisenberg Hamiltonian, we obtain the exchange coupling parameters, and observe that the Zr(A)-Co(C) and Zr(A)-Zr(B) interactions provide a major contribution for exchange interactions. Based on the calculated exchange coupling parameters, the Curie temperature is estimated to be 287.86 K at equilibrium, and also the dependence of Curie temperature on lattice constant related to the tunable Curie temperature in Zr2CoAl alloy is studied. Finally, we report the optical properties of Zr2CoAl alloy, and present the photon energy dependence of the absorption, the optical conductivity and the loss function.

Place, publisher, year, edition, pages
Academic Press, 2017. Vol. 247, p. 97-104
Keywords [en]
Curie temperature, Density of states, Fermi surface, Heusler alloys, Optical properties
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-200981DOI: 10.1016/j.jssc.2017.01.002ISI: 000394478200015Scopus ID: 2-s2.0-85008323921OAI: oai:DiVA.org:kth-200981DiVA, id: diva2:1072541
Note

QC 20170208

Available from: 2017-02-08 Created: 2017-02-07 Last updated: 2017-11-29Bibliographically approved

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