FIRST-PRINCIPLES CALCULATIONS OF THE ELECTRONIC STRUCTURE OF GRAIN BOUNDARIES

1990 ◽  
Vol 51 (C1) ◽  
pp. C1-335-C1-340
Author(s):  
E. C. SOWA ◽  
A. GONIS ◽  
X.-G. ZHANG
Keyword(s):  
Electronic Structure ◽  
Grain Boundaries ◽  
First Principles ◽  
First Principles Calculations

scholarly journals The Electronic Structure of Grain Boundaries in NB

1990 ◽  
Vol 209 ◽  
Author(s):  
Erik C. Sowa ◽  
A. Gonis ◽  
X. -G. Zhang
Keyword(s):  
Electronic Structure ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Multiple Scattering ◽  
First Principles ◽  
Scattering Theory ◽  
Real Space ◽  
First Principles Calculations ◽  
Densities Of States ◽  
Local Densities

ABSTRACTWe present first-principles calculations of the electronic structure of Nb grain boundaries. These are the first such calculations for a bcc metal using the real-space multiple-scattering theory (RSMST). Local densities of states near a Σ5 twist grain boundary are compared to those for bulk Nb.

The Electronic Structure pf Σ5 Grain Boundaries in CU

1989 ◽  
Vol 159 ◽  
Author(s):  
Erik C. Sowa ◽  
A. Gonis ◽  
X.-G. Zhang
Keyword(s):  
Electronic Structure ◽  
Grain Boundaries ◽  
First Principles ◽  
Real Space ◽  
Embedded Atom Method ◽  
First Principles Calculations ◽  
Bulk Materials ◽  
Embedded Atom ◽  
Densities Of States ◽  
Self Consistent

ABSTRACTWe present first-principles calculations of the densities of states (DOS's) of unrelaxed and relaxed twist and tilt grain boundaries (GB's) in Cu. The relaxed configurations were obtained through the use of the Embedded Atom Method (EAM), while the DOS's were calculated using the real-space multiplescattering theory (RSMST) approach recently introduced in the literature. The DOS's of GB's are compared against those of bulk materials as well as against one another. Although the RSMST calculations are still not self-consistent, these comparisons allow us to verify certain expected trends in the DOS's, and to verify the usefulness and reliability of our method.

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
Sign in / Sign up

Export Citation Format

Share Document