Transport properties of Co-based Heusler compounds Co2VAl and Co2VGa: spin-polarized DFT+U

RSC Advances ◽  
2016 ◽  
Vol 6 (59) ◽  
pp. 54001-54012 ◽  
Author(s):  
A. H. Reshak
Keyword(s):  
Transport Properties ◽  
Heusler Compounds ◽  
Band Structures ◽  
Electronic Band ◽  
Spin Polarized ◽  
Electronic Band Structures

The transport properties of Co2VAl and Co2VGa were calculated based on the calculated spin-polarized electronic band structures using the semi-classical Boltzmann theory as incorporated in BoltzTraP.

scholarly journals The Magnetic Band-Structures of Ordered PtxFe1−x, PtxCo1−x, and PtxNi1−x (x = 0.25, 0.50, and 0.75)

2020 ◽  
Vol 6 (4) ◽  
pp. 61
Author(s):  
Ian Shuttleworth
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
High Symmetry ◽  
Band Structures ◽  
Electronic Band ◽  
Functional Theory ◽  
Ni Alloys ◽  
Spin Polarized ◽  
Electronic Band Structures

The electronic band structures of the ordered L12 and L10 phases of the PtxM1−x (M = Fe, Co and Ni) alloys were investigated using spin-polarized density functional theory (DFT). The relative contributions of both itinerant (Stoner) and localized magnetism at the high-symmetry k-points were determined and discussed qualitatively. Significant directional effects were identified along the A and R directions of the L10 and L12 alloys, respectively, and are discussed in terms of charge channeling effects.

Thermoelectric transport properties of PbS and its contrasting electronic band structures

2020 ◽  
Vol 185 ◽  
pp. 76-81
Author(s):  
Yongxin Qin ◽  
Dongyang Wang ◽  
Zhenghao Hou ◽  
Yu Xiao ◽  
Guangtao Wang ◽  
...  
Keyword(s):  
Transport Properties ◽  
Band Structures ◽  
Electronic Band ◽  
Thermoelectric Transport ◽  
Thermoelectric Transport Properties ◽  
Electronic Band Structures

scholarly journals Thermoelectric properties of the spin-polarized half-metallic ferromagnetic CsTe and RbSe compounds

RSC Advances ◽  
2016 ◽  
Vol 6 (100) ◽  
pp. 98197-98207 ◽  
Author(s):  
A. H. Reshak
Keyword(s):  
Thermoelectric Properties ◽  
Band Structures ◽  
Electronic Band ◽  
Half Metallic ◽  
Spin Polarized ◽  
Electronic Band Structures

The thermoelectric properties of the spin-polarized half-metallic ferromagnetic CsTe and RbSe compounds are investigated based on the calculated spin-polarized electronic band structures.

Spin-polarized electronic band structures of the Fe4N–Co4N system

2011 ◽  
Vol 323 (23) ◽  
pp. 2941-2944 ◽  
Author(s):  
Yasuhiko Takahashi ◽  
Yoji Imai ◽  
Toshiya Kumagai
Keyword(s):  
Band Structures ◽  
Electronic Band ◽  
Spin Polarized ◽  
Electronic Band Structures

Electronic band structures of NdFe3(BO3)4 and NdGa3(BO3)4 crystals: ab initio calculations

2021 ◽  
Vol 575 (1) ◽  
pp. 11-17
Author(s):  
S. Krylova ◽  
I. Gudim ◽  
A. Aleksandrovsky ◽  
A. Vtyurin ◽  
A. Krylov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Band Structures ◽  
Electronic Band ◽  
Electronic Band Structures

scholarly journals Phase-selective active sites on ordered/disordered titanium dioxide enable exceptional photocatalytic ammonia synthesis

2021 ◽  
Author(s):  
Jinsun Lee ◽  
Xinghui Liu ◽  
Ashwani Kumar ◽  
Yosep Hwang ◽  
Eunji Lee ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
Active Sites ◽  
Rational Design ◽  
Ammonia Synthesis ◽  
Reduction Reaction ◽  
Band Structures ◽  
Electronic Band ◽  
Defect Sites ◽  
Electronic Band Structures ◽  
Reaction Routes

This work highlights the importance of a rational design for more energetically suitable nitrogen reduction reaction routes and mechanisms by regulating the electronic band structures with phase-selective defect sites.

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