Obtaining half-metallic ferrimagnetism and antiferromagnetism by doping Mn and Fe for DO3-type Heusler compound Cr3Si
作者： Jia Li , Heyan Liu , Zhidong Zhang , Shaoling Zhang , Xuewen Xu
DOI: 10.1016/J.JALLCOM.2014.02.009
关键词: Ferrimagnetism 、 Antiferromagnetism 、 Crystallography 、 Electronic structure 、 Condensed matter physics 、 Metal 、 Heusler compound 、 Doping 、 Materials science 、 Magnetization 、 Ferromagnetism
摘要: Abstract The electronic structure, magnetic properties and occupation feature of DO 3 -type Heusler compounds (Cr 1 − x Mn ) Si Fe ( = n /12, = 0, 2, 4, 6, 8, 10, 12) have been investigated by first principles calculations. Cr Si, – 4/12 2/12 6/12 are predicted to be half-metallic ferrimagnets. compound is antiferromagnet, which applicable spintronic devices due its zero magnetization. atoms prefer occupy the (A,C) sites while tend B site, indicating that doping affected strongly inter-atom hybridization d electrons number not a determining factor. In addition, results confirm uniformity rule A site equivalent C enter two sublattice uniformly. more symmetric surroundings atom coordination in contrast leads typical splitting peaks. total moment for all doped agrees well with Slater–Pauling rule. coexisting Cr(B) Cr(A,C) show antiferromagnetic coupling character both Si. Mn(B) Mn(A,C) Fe(B) Fe(A,C) ferromagnetic
sci-hub.se 参考文章(31)
I Galanakis, K Özdoğan, E Şaşıoğlu, B Aktaş, None, Ab initio design of half-metallic fully compensated ferrimagnets: The case of Cr 2 Mn Z ( Z = P , As, Sb, and Bi) Physical Review B. ,vol. 75, pp. 172405- ,(2007) , 10.1103/PHYSREVB.75.172405
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
Jia Li, Yangxian Li, Xuefang Dai, Xuewen Xu, Band structure calculations for Heusler phase Co2YBi and half-Heusler phase CoYBi (Y=Mn, Cr) Journal of Magnetism and Magnetic Materials. ,vol. 321, pp. 365- 372 ,(2009) , 10.1016/J.JMMM.2008.09.015
I Galanakis, Appearance of half-metallicity in the quaternary Heusler alloys Journal of Physics: Condensed Matter. ,vol. 16, pp. 3089- 3096 ,(2004) , 10.1088/0953-8984/16/18/010
A Wrona, A Ślebarski, A Jezierski, A Zygmunt, S Plogmann, M Neumann, Electronic structure of Ni2−xPdxTiSn alloys Journal of Magnetism and Magnetic Materials. ,vol. 213, pp. 157- 163 ,(2000) , 10.1016/S0304-8853(99)00833-1
Gerhard H Fecher, Hem Chandra Kandpal, Sabine Wurmehl, Jonder Morais, Hong-Ji Lin, Hans-Joachim Elmers, Gerd Schönhense, Claudia Felser, Design of magnetic materials: the electronic structure of the ordered, doped Heusler compound Co2Cr1?xFexAl Journal of Physics: Condensed Matter. ,vol. 17, pp. 7237- 7252 ,(2005) , 10.1088/0953-8984/17/46/008
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
Ph. Mavropoulos, K. Sato, R. Zeller, P. H. Dederichs, V. Popescu, H. Ebert, Effect of the spin-orbit interaction on the band gap of half metals Physical Review B. ,vol. 69, pp. 054424- ,(2004) , 10.1103/PHYSREVB.69.054424
H. Ohno, Making Nonmagnetic Semiconductors Ferromagnetic Science. ,vol. 281, pp. 951- 956 ,(1998) , 10.1126/SCIENCE.281.5379.951
John P. Perdew, J. A. Chevary, S. H. Vosko, Koblar A. Jackson, Mark R. Pederson, D. J. Singh, Carlos Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Physical Review B. ,vol. 46, pp. 6671- 6687 ,(1992) , 10.1103/PHYSREVB.46.6671