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.

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.

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

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.

Ruthenium-based half Heusler alloys RuTiX (X = Si, Ge, Sn): An FP-LAPW-based analytical study of structural, electronic, elastic, mechanical and transport properties

2021 ◽  
Vol 35 (03) ◽  
pp. 2150046
Author(s):  
Jisha Annie Abraham ◽  
Aditya Dey ◽  
Meena Kumari
Keyword(s):  
Fermi Level ◽  
Valence Band ◽  
Thermoelectric Properties ◽  
Elastic Constants ◽  
Analytical Study ◽  
Cubic Phase ◽  
Band Structures ◽  
Electronic Band ◽  
Metallic Behavior ◽  
Electronic Band Structures

An full potential linearized augmented plane wave (FP-LAPW)-based analytical study of structural, electronic, mechanical and thermoelectric properties has been done for the Ruthenium-based half heusler RuTiX (X = Si, Ge and Sn) compounds. An efficient method to develop Half Heusler (HH) alloys is by examining their stability of structure in various phases, by plotting electronic band structures, computing elastic constants and also by studying the presence of magnetic moments. In this study, we have used DFT-based calculations to scrutinise the paramagnetic/ferromagnetic (FM) as well as metallic/semiconducting behavior of these HH compounds. The predicted phase stability using the energy versus volume curves reveals that they are stable in Type C phase. RuTiSi and RuTiGe are found to be stable in the paramagnetic phase whereas RuTiSn is stable in the FM phase with a finite value of magnetic moment. The electronic band structures and density of states (DOS) plots predict that the studied compounds belong to [Formula: see text]-type degenerate semiconductors as the Fermi Level lies within the valence band. Due to the existence of finite DOS at the Fermi level, they show an enhanced metallic behavior. A small value indirect gap is found between valence band maximum (VBM) and conduction band minimum (CBM) in all these studied RuTiX HH alloys depicting their semiconducting nature. The elastic constants of cubic phase are computed for the first time and they obey the mechanical stability criteria. The positive value of [Formula: see text] and value of [Formula: see text]/[Formula: see text] ratio of these HH compounds exhibit their ductile nature. The thermoelectric properties of these compounds are investigated, and a comparatively higher figure of merit reveals their scope of application in thermoelectric devices.

Geometry effects on thermoelectric properties of silicon nanowires based on electronic band structures

2010 ◽  
Vol 107 (1) ◽  
pp. 014317 ◽  
Author(s):  
Gengchiau Liang ◽  
Wen Huang ◽  
Chee Shin Koong ◽  
Jian-Sheng Wang ◽  
Jinghua Lan
Keyword(s):  
Thermoelectric Properties ◽  
Silicon Nanowires ◽  
Band Structures ◽  
Electronic Band ◽  
Geometry Effects ◽  
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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