First-Principles Calculations of the Electronic Structure of Imperfect Crystals in the Coherent Potential Approximation

2018 ◽  
Vol 119 (13) ◽  
pp. 1249-1253
Author(s):  
M. A. Korotin ◽  
E. Z. Kurmaev
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Coherent Potential Approximation ◽  
First Principles Calculations ◽  
Potential Approximation

scholarly journals Mechanical properties of CrFeCoNiCux (0 ≤ x ≤ 0.3) HEAs from first-principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (68) ◽  
pp. 41324-41331
Author(s):  
Yu Liu ◽  
Zhipeng Wang ◽  
Hui Xiao ◽  
Gang Chen ◽  
Touwen Fan ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Coherent Potential Approximation ◽  
Approximation Methods ◽  
First Principles Calculations ◽  
Potential Approximation ◽  
Cu Content

Frist-principles calculations combined with exact muffin-tin orbitals and coherent potential approximation methods is conducted to investigate the effects of Cu content on mechanical properties of CrFeCoNiCux (0 ≤ x ≤ 0.3) HEAs.

Density of States of Co- and Cr-Doped Ni2.0Mn1.5Sn0.5 Heusler Alloys

2016 ◽  
Vol 845 ◽  
pp. 162-165
Author(s):  
Mikhail A. Zagrebin ◽  
Vladimir V. Sokolovskiy ◽  
Vasiliy D. Buchelnikov ◽  
Marina A. Klyuchnikova
Keyword(s):  
Spin Polarization ◽  
Density Of States ◽  
Magnetic Moment ◽  
First Principles ◽  
Heusler Alloys ◽  
Coherent Potential Approximation ◽  
First Principles Calculations ◽  
Potential Approximation ◽  
Co Concentration ◽  
Co Concentrations

The composition dependences of the density of states in Co- and Cr-doped Ni-Mn-Sn Heusler alloys are investigated by using first principles calculations. The off-stoichiometric compositions are realized by the coherent-potential approximation. We have shown that the spin polarization decreases with increasing Cr and Co concentrations. While, the total magnetic moment was found to decrease (increase) with increasing Cr (Co) concentration, respectively.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

Electronic Structure and Optical Properties of a Mn-Doped InSe/WSe2 van der Walls Heterostructure: First Principles Calculations

2020 ◽  
Vol 77 (7) ◽  
pp. 587-591
Author(s):  
Rundong Liang ◽  
Xiuwen Zhao ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Xiaobo Yuan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Mn Doped

The electronic structure of defect chalcopyrite CdGa2Se4 as determined from first principles calculations and X-ray spectroscopy studies

2015 ◽  
Vol 56 (3) ◽  
pp. 492-496 ◽  
Author(s):  
A. A. Lavrentyev ◽  
B. V. Gabrelian ◽  
P. N. Shkumat ◽  
I. Ya. Nikiforov ◽  
O. V. Parasyuk ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray ◽  
Spectroscopy Studies
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