کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1592582 | 1515640 | 2013 | 4 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Half-metallicity of the FeCrTe half-Heusler compound: Ab initio study Half-metallicity of the FeCrTe half-Heusler compound: Ab initio study](/preview/png/1592582.png)
The ab initio density functional theory (DFT) calculations have been performed to investigate the electronic structure and magnetic properties of the FeCrTe half-Heusler compound. Both generalized gradient approximation (GGA) and local density approximation (LDA) calculations show that the FeCrTe half-Heusler compound is half-metallic ferrimagnetic. The total spin moment is 2 μB at the equilibrium lattice constant a0=5.87 Å, which agrees with the Slater–Pauling rule. The spin-up electrons are metallic, but the spin-down bands are semiconductor with a gap of 0.97 eV, and the spin–flip gap is of 0.40 eV.
► The FeCrTe half-Heusler compound is half-metallic ferrimagnetic.
► The total spin moment is 2 μB at the equilibrium lattice constant a0=5.87 Å.
► The spin-up electrons are metallic.
► The spin-down bands are semiconductor with a gap of 0.97 eV.
► The spin–flip gap is of 0.40 eV.
Journal: Solid State Communications - Volume 155, February 2013, Pages 69–72