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

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.

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.

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.

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.

Molecular Vibrations in the Exciton Theory for Molecular Aggregates. II. Dimeric Systems

1961 ◽  
Vol 14 (3) ◽  
pp. 344 ◽  
Author(s):  
EG McRae
Keyword(s):  
Absorption Spectrum ◽  
Perturbation Theory ◽  
Fluorescence Spectra ◽  
Numerical Calculations ◽  
Molecular Vibrations ◽  
Molecular Aggregates ◽  
Absorption And Fluorescence Spectra ◽  
Band Structures ◽  
Electronic Band ◽  
Electronic Band Structures

The theory of Part I of this series (McRae 1961) is developed in detail for dimeric systems. The simplest possible theory of the exciton states for a system of two non-rigid molecules is obtained through the use of perturbation theory. The theory makes possible the prediction of electronic band structures in absorption and fluorescence spectra as functions of the theoretical Davydov splitting for two rigid molecules. Numerical calculations are made for a dimer of a typical dye, and the results are compared with the observed absorption spectrum of the 1,1'-diethyl-2,2'-pyridocyanine iodide dimer.

scholarly journals CdXO3 (X = C, Si, Ge, Sn, Pb) electronic band structures

2009 ◽  
Vol 480 (4-6) ◽  
pp. 273-277 ◽  
Author(s):  
C.A. Barboza ◽  
J.M. Henriques ◽  
E.L. Albuquerque ◽  
E.W.S. Caetano ◽  
V.N. Freire ◽  
...  
Keyword(s):  
Band Structures ◽  
Electronic Band ◽  
Electronic Band Structures
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