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Half-metallic ferromagnetism in hypothetical wurtzite structure chromium chalcogenides

Published online by Cambridge University Press:  03 March 2011

Ming Zhang ,
Ekkes Brück ,
Frank R. de Boer ,
Guodong Liu ,
Haining Hu ,
Zhuhong Liu ,
Yuting Cui  and
Guangheng Wu
Ming Zhang*
Affiliation:
State Key Laboratory for Magnetism, Institute of Physics, Chinese Academy of Sciences,Beijing 100080, People’s Republic of China; and Van der Waals-Zeeman Instituut,Universiteit van Amsterdam, 1018XE Amsterdam, The Netherlands
Ekkes Brück
Affiliation:
Van der Waals-Zeeman Instituut, Universiteit van Amsterdam, 1018XE Amsterdam, The Netherlands
Frank R. de Boer
Affiliation:
Van der Waals-Zeeman Instituut, Universiteit van Amsterdam, 1018XE Amsterdam, The Netherlands
Guodong Liu
Affiliation:
State Key Laboratory for Magnetism, Institute of Physics, Chinese Academy of Sciences,Beijing 100080, People’s Republic of China
Haining Hu
Affiliation:
State Key Laboratory for Magnetism, Institute of Physics, Chinese Academy of Sciences,Beijing 100080, People’s Republic of China
Zhuhong Liu
Affiliation:
State Key Laboratory for Magnetism, Institute of Physics, Chinese Academy of Sciences,Beijing 100080, People’s Republic of China
Yuting Cui
Affiliation:
State Key Laboratory for Magnetism, Institute of Physics, Chinese Academy of Sciences,Beijing 100080, People’s Republic of China
Guangheng Wu
Affiliation:
State Key Laboratory for Magnetism, Institute of Physics, Chinese Academy of Sciences,Beijing 100080, People’s Republic of China
*
a) Address all correspondence to this author. e-mail: [email protected]
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Abstract

The hypothetical wurtzite structure chromium chalcogenides were investigated through first-principle calculation within density-functional theory. All compounds are predicted to be true half-metallic ferromagnets with an integer Bohr magneton of 4 μB per unit. Their half-metallic gaps are 1.147, 0.885, and 0.247 eV at their equilibrium volumes for wurtzite-type CrM (M = S, Se, and Te), respectively. The half-metallicity can be maintained even when volumes are expanded by more than 20% for all compounds and compressed by more than 20%, 20%, and 5%, for CrS, CrSe, and CrTe, respectively.

Keywords

Electronic structureMagnetic propertiesAb initio calculation
Type
Articles
Information
Journal of Materials Research , Volume 19 , Issue 9 , September 2004 , pp. 2738 - 2741
Copyright
Copyright © Materials Research Society 2004

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References

REFERENCES

1.Prinz, G.A.: Magnetoelectronics. Science 282 1660 (1998).CrossRefGoogle ScholarPubMed
2.Ball, P.: Meet the spin doctors. Nature 404 918 (2000).CrossRefGoogle ScholarPubMed
3.Grunberg, P.: Layered magnetic structures: History, highlights, applications. Phys. Today 54 (2001).CrossRefGoogle Scholar
4.Wolf, S.A., Awschalom, D.D., Buhrman, R.A., Daughton, J.M., von Molnar, S., Roukes, M.L., Chtchelkanova, A.Y. andTreger, D.M.: Spintronics: A spin-based electronics vision for the future. Science 294 1488 (2001).CrossRefGoogle ScholarPubMed
5.Pickett, W.E. andMoodera, J.S.: Half metallic magnets. Phys. Today 54 (2001).CrossRefGoogle Scholar
6.de Groot, R.A., Mueller, F.M., von Engen, P.G. andBuschow, K.H.J.: New class of materials: Half-metallic ferromagnets. Phys. Rev. Lett. 50 2024 (1983).CrossRefGoogle Scholar
7.Yanase, A. andSiarori, H.: Band structure in the high temperature phase of Fe3O4. J. Phys. Soc. Jpn. 53 312 (1984).CrossRefGoogle Scholar
8.Kamper, K.P., Schmitt, W., Guntherodt, G., Gambino, R.J. andRuf, R.: CrO2-A new half-metallic ferromagnet? Phys. Rev. Lett. 59 2788 (1987).CrossRefGoogle ScholarPubMed
9.Watts, S.M., Wirth, S., von Molnar, S., Barry, A. andCoey, J.M.D.: Evidence for two-band magnetotransport in half-metallic chromium dioxide. Phys. Rev. B 61 9621 (2000).CrossRefGoogle Scholar
10.Park, J.H., Vescovo, E., Kim, H.J., Kwon, C., Ramesh, R. andVenkatesan, T.: Direct evidence for a half-metallic ferromagnet. Nature 392 794 (1998).CrossRefGoogle Scholar
11.Ogawa, T., Shirai, M., Suzuki, N. andKitagawa, I.: First-principles calculations of electronic structures of diluted magnetic semiconductors (Ga,Mn)As. J. Magn. Magn. Mater. 196–197 428 (1999).CrossRefGoogle Scholar
12.Sato, K. andKatayama-Yoshida, H.: Materials design of transparent and half-metallic ferromagnets in V- or Cr-doped ZnS, ZnSe, and ZnTe without P- or N-type doping treatment. Jpn. J. Appl. Phys. 40 L651 (2001).Google Scholar
13.Sanvito, S. and Hill, N.A.: Ground state of half-metallic zinc-blende MnAs. Phys. Rev. B 62 15553 (2000).CrossRefGoogle Scholar
14.Continenza, A., Picozzi, S., Geng, W.T., and Freeman, A.J.: Coordination and chemical effects on the structural, electronic, and magnetic properties in Mn pnictides. Phys. Rev. B 64, 085204 (2001).CrossRefGoogle Scholar
15.Zhao, Y.J., Geng, W.T., Freeman, A.J., and Delley, B.: Structural, electronic, and magnetic properties of α- and β-MnAs: LDA and GGA investigations. Phys. Rev. B 65, 113202 (2002).CrossRefGoogle Scholar
16.Xu, Y.Q., Liu, B.G. andPettifor, D.G.: Half-metallic ferromagnetism of MnBi in the zinc-blende structure. Phys. Rev. B 66 184435 2002;CrossRefGoogle Scholar
17.Liu, G.: Robust half-metallic ferromagnetism in zinc-blende CrSb. Phys. Rev. B 67, 172411 (2003).CrossRefGoogle Scholar
18.Galanakis, I.: Surface half-metallicity of CrAs in the zinc-blende structure. Phys. Rev. B 66 012406 (2002).CrossRefGoogle Scholar
19.Galanakis, I. and Mavropoulos, P.: Zinc-blende compounds of transition elements with N, P, As, Sb, S, Se, and Te as half-metallic systems. Phys. Rev. B 67, 104417 (2003).CrossRefGoogle Scholar
20.Zhang, M., Hu, H.N., Liu, G.D., Cui, Y.T., Liu, Z.H., Wang, J.L., Wu, G.H., Zhang, X.X., Yan, L.Q., Liu, H.Y., Meng, F.B., Qu, J.P. andLi, Y.X.: Half-metallic ferromagnetism in zinc-blende CrBi and the stability of the half-metallicity of zinc-blende CrM (M = P, As, Sb, Bi). J. Phys. Condens. Matter. 15 5017 (2003).CrossRefGoogle Scholar
21.Hohenberg, P. andKohn, W.: Inhomogeneous electron gas. Phys. Rev. 136 B864 (1964).CrossRefGoogle Scholar
22.Blaha, P., Schwarz, K., Sorantin, P., and Tricky, S.B.: Full-potential, linearized augmented plane wave programs for crystalline. Comput. Phys. Commun. 59, 399 (1990).CrossRefGoogle Scholar
23.Blöchl, P., Jepson, O. andAndersen, O.K.: Improved tetrahedron method for Brillouin-zone integrations. Phys. Rev. B 49 16223 (1994).CrossRefGoogle ScholarPubMed
24.Blugel, S., Akai, H., Zeller, R., and Dederichs, P.H.: Hyperfine fields of 3d and 4d impurities in nickel. Phys. Rev. B 35, 3271 (1987).CrossRefGoogle ScholarPubMed
25.Galanakis, I., Dederichs, P.H. andPapanikolaou, N.: Origin and properties of the gap in the half-ferromagnetic Heusler alloys. Phys. Rev. B. 66 134428 (2002).CrossRefGoogle Scholar
26.Mavropoulos, Ph., Sato, K., Zeller, R., Dederichs, P.H., Popescu, V. andEbert, H.: Effect of the spin-orbit interaction on the band gap of half metals. Phys. Rev. B. 69 054424 (2004).CrossRefGoogle Scholar
27.Xie, W.H. andLiu, B.G.: Half-metallic ferromagnetism in vanadium chalcogenides. J. Phys. Condens. Matter. 15 5085 (2003).CrossRefGoogle Scholar