scholarly journals Electronic structure and phase transition in polar ScFeO3 from first principles calculations

2017 ◽  
Vol 713 ◽  
pp. 187-193 ◽  
Author(s):  
Bog G. Kim ◽  
Masayuki Toyoda ◽  
Janghee Park ◽  
Tamio Oguchi
Keyword(s):  
Phase Transition ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations

scholarly journals Effect of Zn doping on phase transition and electronic structures of Heusler-type Pd2Cr-based alloys: from normal to all-d-metal Heusler

RSC Advances ◽  
2020 ◽  
Vol 10 (30) ◽  
pp. 17829-17835
Author(s):  
Xiaotian Wang ◽  
Mengxin Wu ◽  
Tie Yang ◽  
Rabah Khenata
Keyword(s):  
Phase Transition ◽  
Electronic Structure ◽  
First Principles ◽  
Electronic Structures ◽  
Heusler Alloys ◽  
First Principles Calculations ◽  
Zn Doping

By first-principles calculations, for Heusler alloys Pd2CrZ (Z = Al, Ga, In, Tl, Si, Sn, P, As, Sb, Bi, Se, Te, Zn), the effect of Zn doping on their phase transition and electronic structure has been studied in this work.

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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