Ab initio pseudopotential calculations of the electronic structure of high-Tc cuprates and intermetallic compounds: Significance of the layer structure to superconductivity

1994 ◽  
Vol 235-240 ◽  
pp. 2107-2108
Author(s):  
Hanchul Kim ◽  
Chi-Duck Hwang ◽  
Jisoon Ihm
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Intermetallic Compounds ◽  
Layer Structure ◽  
High Tc ◽  
Pseudopotential Calculations ◽  
High Tc Cuprates

Multielectron approach to the electronic structure and mechanisms of superconductivity in high-Tc cuprates

2009 ◽  
Vol 321 (7) ◽  
pp. 917-919
Author(s):  
S.G. Ovchinnikov ◽  
V.A. Gavrichkov ◽  
M.M. Korshunov ◽  
E.I. Shneyder ◽  
I.A. Nekrasov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
High Tc ◽  
High Tc Cuprates

scholarly journals Electronic structure and two-band superconductivity in unconventional high- Tc cuprates Ba2 CuO3+δ

2021 ◽  
Vol 103 (4) ◽  
Author(s):  
Kun Jiang ◽  
Congcong Le ◽  
Yinxiang Li ◽  
Shengshan Qin ◽  
Ziqiang Wang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
High Tc ◽  
High Tc Cuprates

RELAXATION OF Cu(100), (110) AND (111) SURFACES USING AB INITIO PSEUDOPOTENTIALS

2001 ◽  
Vol 08 (05) ◽  
pp. 541-547 ◽  
Author(s):  
JIN-CHENG ZHENG ◽  
HUI-QIONG WANG ◽  
A. T. S. WEE ◽  
C. H. A. HUAN
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Ab Initio ◽  
Surface Relaxation ◽  
Outermost Layer ◽  
Pseudopotential Calculations ◽  
Feynman Theorem ◽  
Good Agreement

The geometries of the Cu(100), Cu(110) and Cu (111) surfaces are determined using ab initio pseudopotential calculations. Use of the Hellmann–Feynman theorem to calculate forces allows the determination of the equilibrium atomic positions with a small number of trial geometries. Our calculated results show that the surface relaxation of Cu (100) and Cu (110) surfaces are inward relaxations, while that of Cu (111) surface is slightly outward relaxation. Our results show that the forces, charge transfer and the detailed electronic structure of the Cu surface will affect the relaxation of the outermost layer. The calculated results are in good agreement with the results obtained by various experiments.

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