Abstract: Tight binding, hybrid orbital description of the electronic structure and bonding properties of the FCC transition metals

1975 ◽  
Vol 12 (1) ◽  
pp. 254-254
Author(s):  
C. R. Helms ◽  
K. Y. Yu
Keyword(s):  
Electronic Structure ◽  
Transition Metals ◽  
Tight Binding ◽  
Hybrid Orbital ◽  
Bonding Properties ◽  
Structure And Bonding

Electronic Structure and Bonding Properties of the ZrO2/Ni Interface

2002 ◽  
Vol 224-226 ◽  
pp. 355-358 ◽  
Author(s):  
Xiaoping Han ◽  
Yao Zhang ◽  
Sheng Kai Gong ◽  
Hui Bin Xu
Keyword(s):  
Electronic Structure ◽  
Bonding Properties ◽  
Structure And Bonding

scholarly journals Electronic structure and bonding properties of Si-doped hydrogenated amorphous carbon films

2004 ◽  
Vol 85 (18) ◽  
pp. 4022-4024 ◽  
Author(s):  
S. C. Ray ◽  
C. W. Bao ◽  
H. M. Tsai ◽  
J. W. Chiou ◽  
J. C. Jan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Amorphous Carbon ◽  
Carbon Films ◽  
Amorphous Carbon Films ◽  
Hydrogenated Amorphous Carbon ◽  
Bonding Properties ◽  
Si Doped ◽  
Structure And Bonding ◽  
Hydrogenated Amorphous

Tight-binding calculations of electronic structure and resistivity of liquid and amorphous metals

1997 ◽  
Vol 491 ◽  
Author(s):  
S. K. Bose
Keyword(s):  
Electronic Structure ◽  
Transition Metals ◽  
Linear Combination ◽  
Tight Binding ◽  
Amorphous Metals ◽  
Recursion Method ◽  
Sources Of Error ◽  
Pseudopotential Approach ◽  
Structure Of Liquid

ABSTRACTWe discuss various aspects of calculating the electronic structure of liquid and amorphous metals using the recursion method and the tight-binding linear muffin-tin orbitals (TB-LMTO) basis. Resistivity calculations for such systems based on the Kubo-Greenwood formula and the TB-LMTO-recursion method are presented and compared with similar calculations based on the linear combination of atomic and atomic-like orbitals (LCAO) and the chemical pseudopotential approach. Results for amorphous Fe and Co and liquid Hg, Pd, and some 3d transition metals are presented. Sources of error in the calculation and ways to improve upon the present calculations are discussed.

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