First-principles study on the structural, electronic and magnetic properties of the Ti2VZ (Z = Si, Ge, Sn) full-Heusler compounds
作者： Santao Qi , Jiang Shen , Chuan-Hui Zhang
DOI: 10.1016/J.MATCHEMPHYS.2015.08.040
关键词: Electronic band structure 、 Condensed matter physics 、 Ferrimagnetism 、 Spin polarization 、 Magnetic moment 、 Spintronics 、 Ab initio quantum chemistry methods 、 Density functional theory 、 Materials science 、 Fermi level
摘要: Abstract In the present work, we have investigated structural, electronic and magnetic properties of Ti2VZ (Z = Si, Ge, Sn) alloys with Hg2CuTi-type structure in framework density functional theory generalized gradient approximation (GGA). The calculated results show that Ti2VSi Ti2VGe belong to half-metallic compounds a perfect 100% spin polarization at Fermi level while Ti2VSn alloy is just conventional ferrimagnetism compound. And total moment obey Slater–Pauling (SP) rule. moderate variation range lattice distortion, remain half-metallicity. We expect our may trigger applying future spintronics field.
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sci-hub.se 参考文章(34)
A. Stroppa, S. Picozzi, A. Continenza, A. J. Freeman, Electronic structure and ferromagnetism of Mn-doped group-IV semiconductors Physical Review B. ,vol. 68, pp. 155203- ,(2003) , 10.1103/PHYSREVB.68.155203
Hendrik J. Monkhorst, James D. Pack, Special points for Brillouin-zone integrations Physical Review B. ,vol. 13, pp. 5188- 5192 ,(1976) , 10.1103/PHYSREVB.13.5188
Songtao Li, Yang Liu, Zhi Ren, Xiaohong Zhang, Guodong Liu, Electronic structure and half-metallicity of the Heusler alloy Co 2 ZrGe Journal of the Korean Physical Society. ,vol. 65, pp. 1059- 1062 ,(2014) , 10.3938/JKPS.65.1059
Jia Li, Heyan Liu, Zhidong Zhang, Shaoling Zhang, Xuewen Xu, Obtaining half-metallic ferrimagnetism and antiferromagnetism by doping Mn and Fe for DO3-type Heusler compound Cr3Si Journal of Alloys and Compounds. ,vol. 597, pp. 8- 14 ,(2014) , 10.1016/J.JALLCOM.2014.02.009
John P. Perdew, Yue Wang, Accurate and simple analytic representation of the electron-gas correlation energy Physical Review B. ,vol. 45, pp. 13244- 13249 ,(1992) , 10.1103/PHYSREVB.45.13244
S. Galehgirian, F. Ahmadian, First principles study on half-metallic properties of Heusler compounds Ti2VZ (Z=Al, Ga, and In) Solid State Communications. ,vol. 202, pp. 52- 57 ,(2015) , 10.1016/J.SSC.2014.10.017
Selçuk Kervan, Nazmiye Kervan, Half-metallic properties of the CuHg2Ti-type Mn2ZnSi full-Heusler compound Current Applied Physics. ,vol. 13, pp. 80- 83 ,(2013) , 10.1016/J.CAP.2012.06.018
ST Li, Z Ren, XH Zhang, CM Cao, None, Electronic structure and magnetism of Mn2CuAl: A first-principles study Physica B-condensed Matter. ,vol. 404, pp. 1965- 1968 ,(2009) , 10.1016/J.PHYSB.2009.03.020
F. D. Murnaghan, The Compressibility of Media under Extreme Pressures Proceedings of the National Academy of Sciences of the United States of America. ,vol. 30, pp. 244- 247 ,(1944) , 10.1073/PNAS.30.9.244
John P. Perdew, Kieron Burke, Yue Wang, Generalized gradient approximation for the exchange-correlation hole of a many-electron system Physical Review B. ,vol. 54, pp. 16533- 16539 ,(1996) , 10.1103/PHYSREVB.54.16533