First-Principles Study of Structural, Electronic, Magnetic and Half-Metallic Properties of the Heusler Alloys Ti2ZAl (Z = Co, Fe, Mn)
作者： F. Dahmane , S. Benalia , L. Djoudi , A. Tadjer , R. Khenata
DOI: 10.1007/S10948-015-3109-3
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摘要: Using the first-principles calculations based on density functional theory within generalized gradient approximation (GGA), we investigate structural, electronic and magnetic properties of Ti2ZAl (Z = Co, Fe, Mn) alloys with CuHg2Ti-type structure. The optimized equilibrium lattice constants were found to be 6.08 A for Ti2CoAl, 6.07 Ti2FeAl 6.16 Ti2MnAl. are half-metallic ferromagnets. total moment is 2, 1 0 µB, respectively, which in agreement Slater–Pauling rule Mtot=Ztot- 18. have a band gap 0.64745, 0.57795 0.39327 eV, respectively.
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sci-hub.se 参考文章(36)
Z. H. Zhu, X. H. Yan, Half-metallic properties of perovskite BaCrO3 and BaCr0.5Ti0.5O3 superlattice: LSDA+U calculations Journal of Applied Physics. ,vol. 106, pp. 023713- ,(2009) , 10.1063/1.3182721
Susumu Soeya, Jun Hayakawa, Hiromasa Takahashi, Kenchi Ito, Chisato Yamamoto, Ayumu Kida, Hidefumi Asano, Masaaki Matsui, Development of half-metallic ultrathin Fe3O4 films for spin-transport devices Applied Physics Letters. ,vol. 80, pp. 823- 825 ,(2002) , 10.1063/1.1446995
Naoki Kobayashi, Kiwamu Nishida, Continuous excitation of planetary free oscillations by atmospheric disturbances Nature. ,vol. 395, pp. 357- 360 ,(1998) , 10.1038/26427
I. Galanakis, Marjana Ležaić, Gustav Bihlmayer, Stefan Blügel, Interface properties of NiMnSb/InP and NiMnSb/GaAs contacts Physical Review B. ,vol. 71, pp. 214431- ,(2005) , 10.1103/PHYSREVB.71.214431
I. Galanakis, P. H. Dederichs, N. Papanikolaou, Slater-Pauling behavior and origin of the half-metallicity of the full-Heusler alloys Physical Review B. ,vol. 66, pp. 174429- ,(2002) , 10.1103/PHYSREVB.66.174429
Nan Zheng, Yingjiu Jin, Band-gap and Slater–Pauling rule in half-metallic Ti2-based Heusler alloys: A first-principles study Journal of Magnetism and Magnetic Materials. ,vol. 324, pp. 3099- 3104 ,(2012) , 10.1016/J.JMMM.2012.05.009
A. Nourmohammadi, M.R. Abolhasani, First-principle study of full Heusler Co2Y Si using PBE0 hybrid functional Solid State Communications. ,vol. 150, pp. 1501- 1504 ,(2010) , 10.1016/J.SSC.2010.06.024
Linus Pauling, The Nature of the Interatomic Forces in Metals Physical Review. ,vol. 54, pp. 899- 904 ,(1938) , 10.1103/PHYSREV.54.899
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
I. Galanakis, P. H. Dederichs, N. Papanikolaou, Origin and properties of the gap in the half-ferromagnetic Heusler alloys Physical Review B. ,vol. 66, pp. 134428- ,(2002) , 10.1103/PHYSREVB.66.134428