SwePub - sökning: WFRF:(Sun Xiao Feng)

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1.	Wei, Xiao-Ping, et al. (författare) Investigations on electronic, Fermi surface, Curie temperature and optical properties of Zr2CoAl 2017 Ingår i: Journal of Solid State Chemistry. - : ACADEMIC PRESS INC ELSEVIER SCIENCE. - 0022-4596 .- 1095-726X. ; 247, s. 97-104 Tidskriftsartikel (refereegranskat)abstract 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 2.00 mu(beta), 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.

Wei, Xiao-Ping, et al. (författare)
Investigations on electronic, Fermi surface, Curie temperature and optical properties of Zr2CoAl
2017
Ingår i: Journal of Solid State Chemistry. - : ACADEMIC PRESS INC ELSEVIER SCIENCE. - 0022-4596 .- 1095-726X. ; 247, s. 97-104
Tidskriftsartikel (refereegranskat)abstract
- 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 2.00 mu(beta), 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.

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