A first principles study on the full-Heusler compound Cr2MnAl
作者： Jia Li , Yangxian Li , Guoxiang Zhou , Yubao Sun , Chang Q. Sun
DOI: 10.1063/1.3156811
关键词:
摘要: The Hg2CuTi-type structure is found to be preferable energy wise than the Cu2MnAl-type for full-Heusler Cr2MnAl and exhibits half-metallic ferromagnetism based on first principles. calculations mixed compounds with disorder between B D sublattices reveal that case of exchanging one atom maintains half-metallicity while two atoms loses it. electronic structures at sites A or C are affected mainly by nearest-neighboring coordination site determined next-nearest-neighboring coordination.
scitation.org
harvard.edu
aip.org 
sci-hub.se 参考文章(26)
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
Shoji Ishida, Shinpei Fujii, Shoei Kashiwagi, Setsuro Asano, Search for Half-Metallic Compounds in Co2MnZ (Z=IIIb, IVb, Vb Element) Journal of the Physical Society of Japan. ,vol. 64, pp. 2152- 2157 ,(1995) , 10.1143/JPSJ.64.2152
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
Xing-Qiu Chen, P. Rogl, R. Podloucky, Ab initio prediction of half-metallic properties for the ferromagnetic heusler alloys Co2MSi (M=Ti,V,Cr) Journal of Applied Physics. ,vol. 100, pp. 113901- ,(2006) , 10.1063/1.2374672
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
K Özdogan, I Galanakis, E Şaşioglu, B Aktaş, Search for half-metallic ferrimagnetism in V-based Heusler alloys Mn2VZ (Z = Al, Ga, In, Si, Ge, Sn) Journal of Physics: Condensed Matter. ,vol. 18, pp. 2905- 2914 ,(2006) , 10.1088/0953-8984/18/10/013
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
J Kübler, AR William, CB Sommers, None, Formation and coupling of magnetic moments in Heusler alloys Physical Review B. ,vol. 28, pp. 1745- 1755 ,(1983) , 10.1103/PHYSREVB.28.1745