Enhancement of the magneto-optical effects by bismuth in Heusler compound: A first-principle study

2016 ◽  
Author(s):  
R. D. Eithiraj ◽  
K. R. Geethalakshmi
Keyword(s):  
First Principle ◽  
Compound A ◽  
Heusler Compound ◽  
Optical Effects

scholarly journals Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti2CoSi: First-Principle Calculations

2018 ◽  
Vol 8 (11) ◽  
pp. 2200 ◽  
Author(s):  
Yu Feng ◽  
Zhou Cui ◽  
Ming-sheng Wei ◽  
Bo Wu ◽  
Sikander Azam
Keyword(s):  
Magnetic Moment ◽  
Electronic Structures ◽  
Magnetic Moments ◽  
Total Magnetic Moment ◽  
First Principle ◽  
Half Metallic ◽  
Heusler Compound ◽  
First Principle Calculations ◽  
Metallic Ferromagnet

Employing first-principle calculations, we investigated the influence of the impurity, Fe atom, on magnetism and electronic structures of Heusler compound Ti2CoSi, which is a spin gapless semiconductor (SGS). When the impurity, Fe atom, intervened, Ti2CoSi lost its SGS property. As TiA atoms (which locate at (0, 0, 0) site) are completely occupied by Fe, the compound converts to half-metallic ferromagnet (HMF) TiFeCoSi. During this SGS→HMF transition, the total magnetic moment linearly decreases as Fe concentration increases, following the Slate–Pauling rule well. When all Co atoms are substituted by Fe, the compound converts to nonmagnetic semiconductor Fe2TiSi. During this HMF→nonmagnetic semiconductor transition, when Fe concentration y ranges from y = 0.125 to y = 0.625, the magnetic moment of Fe atom is positive and linearly decreases, while those of impurity Fe and TiB (which locate at (0.25, 0.25, 0.25) site) are negative and linearly increase. When the impurity Fe concentration reaches up to y = 1, the magnetic moments of Ti, Fe, and Si return to zero, and the compound is a nonmagnetic semiconductor.

Structural, electronic and thermodynamic properties of BiF3-type Mg3Gd compound: A first-principle study

2014 ◽  
Vol 432 ◽  
pp. 33-39 ◽  
Author(s):  
Yong Liu ◽  
Wen-Cheng Hu ◽  
De-Jiang Li ◽  
Xiao-Qin Zeng ◽  
Chun-Shui Xu ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principle ◽  
Compound A
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