Impact of excess iron on the calculated electronic and magnetic properties of Co3−xFexSi Heusler-compound
作者： M. Debbichi , B. Hamad
DOI: 10.1063/1.4895127
关键词:
摘要: Ab initio density functional calculations are performed on the Co3−xFexSi alloys with variable iron composition (1 ≤ x ≤ 3). The evolution of structural, electronic, and magnetic properties is investigated within different levels approximations. These crystallize in cubic Heusler structures, which evolve from regular L21 structure for Co2FeSi to inverse X x ≥ 2. Using on-site Coulomb interactions Ueff(Co) = 3.07 eV Ueff(Fe) = 3.4 eV found describe consistently experimental x ≤ 2. A good agreement between calculated moments phases without addition Hubbard-model. spin polarization range 1 Fe concentrations x ≤ 2, indicating half-metallic character, −0.29 at x = 3.
scitation.org
harvard.edu
aip.org
sci-hub.se 参考文章(41)
Daniel Steil, Sabine Alebrand, Tobias Roth, Michael Krauß, Takahide Kubota, Mikihiko Oogane, Yasuo Ando, Hans Christian Schneider, Martin Aeschlimann, Mirko Cinchetti, Band-Structure-Dependent Demagnetization in the Heusler Alloy Co 2 Mn 1 − x Fe x Si Physical Review Letters. ,vol. 105, pp. 217202- ,(2010) , 10.1103/PHYSREVLETT.105.217202
Verena Jung, Benjamin Balke, Gerhard H. Fecher, Claudia Felser, The structure and local surrounding of Fe in Co2−xFe1+xSi Applied Physics Letters. ,vol. 93, pp. 042507- ,(2008) , 10.1063/1.2965463
Dirk Bombor, Christian G. F. Blum, Oleg Volkonskiy, Steven Rodan, Sabine Wurmehl, Christian Hess, Bernd Büchner, Half-Metallic Ferromagnetism with Unexpectedly Small Spin Splitting in the Heusler Compound Co 2 FeSi Physical Review Letters. ,vol. 110, pp. 066601- 066601 ,(2013) , 10.1103/PHYSREVLETT.110.066601
J. Herfort, H.-P. Schönherr, B. Jenichen, Magnetic and structural properties of ultrathin epitaxial Fe3Si films on GaAs(001) Journal of Applied Physics. ,vol. 103, ,(2008) , 10.1063/1.2831333
Sabine Wurmehl, Gerhard H. Fecher, Hem C. Kandpal, Vadim Ksenofontov, Claudia Felser, Hong-Ji Lin, Jonder Morais, Geometric, electronic, and magnetic structure of Co2FeSi: Curie temperature and magnetic moment measurements and calculations Physical Review B. ,vol. 72, pp. 184434- ,(2005) , 10.1103/PHYSREVB.72.184434
E. G. Moroni, W. Wolf, J. Hafner, R. Podloucky, COHESIVE, STRUCTURAL, AND ELECTRONIC PROPERTIES OF FE-SI COMPOUNDS Physical Review B. ,vol. 59, pp. 12860- 12871 ,(1999) , 10.1103/PHYSREVB.59.12860
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
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
Y Kobayashi, T Kaneko, M Kamogawa, K Asai, K Akiyama, H Funakubo, Structural characterization by electronic transport properties on Fe3Si films Journal of Physics D. ,vol. 40, pp. 6873- 6878 ,(2007) , 10.1088/0022-3727/40/22/003
P. Blaha, K. Schwarz, P. Sorantin, S.B. Trickey, Full-potential, linearized augmented plane wave programs for crystalline systems Computer Physics Communications. ,vol. 59, pp. 399- 415 ,(1990) , 10.1016/0010-4655(90)90187-6