FINITE-TEMPERATURE BAND THEORY OF SURFACES AND INTERFACES OF TRANSITION METALS

1988 ◽  
Vol 49 (C8) ◽  
pp. C8-1677-C8-1682 ◽  
Author(s):  
H. Hasegawa ◽  
F. Herman
Keyword(s):  
Transition Metals ◽  
Finite Temperature ◽  
Band Theory ◽  
Surfaces And Interfaces

scholarly journals First-principles dynamical CPA to finite-temperature magnetism of transition metals

2010 ◽  
Vol 200 (3) ◽  
pp. 032030 ◽  
Author(s):  
Y Kakehashi ◽  
T Tamashiro ◽  
M A R Patoary ◽  
T Nakamura
Keyword(s):  
Transition Metals ◽  
First Principles ◽  
Finite Temperature

Identification of electronic descriptor for catalytic activity of transition-metal and non-metal doped MoS2

2021 ◽  
Author(s):  
Zijuan Xie ◽  
Xiang Huang ◽  
Zhe Zhang ◽  
Hu Xu
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Transition Metals ◽  
Transition Metal Compounds ◽  
Band Theory ◽  
Metal Compounds ◽  
Reactivity Descriptors ◽  
Metal Doped

While the d-band theory offers successful electronic descriptors for catalytic activity of transition metals, transition metal compounds still need substantial theoretical input for the identification of reactivity descriptors for fast...

Finite-Temperature Molecular Dynamics Study for Atomic Structures of Grain Boundary in Transition Metals Fe and Ni

1993 ◽  
Vol 318 ◽  
Author(s):  
Wang Chongyu ◽  
Duan Wenhui ◽  
Song Quanming
Keyword(s):  
Molecular Dynamics ◽  
Transition Metals ◽  
Grain Boundary ◽  
Finite Temperature ◽  
Heat Bath ◽  
Numerical Algorithms ◽  
Dynamics Simulation ◽  
Atomic Structures ◽  
Crystallographic Characteristic ◽  
Gauss Principle

ABSTRACTBased on Gauss’ principle of least constraint and Nosé-Hoover thermostat formulation, the numerical algorithms for molecular dynamics simulation are developed to investigate the properties of grain boundary in transition metals Fe and Ni at finite temperature. By the appropriate choice of heat bath parameter, a constant temperature version can be realized. A series of parameters are introduced to describe quantitatively the crystallographic characteristic and the distortion of structure unit. The results indicate the applicability of the calculation mode developed by us and reveal the feature of the atomic structure of grain boundary at finite temperature.

Band Theory of Antiferromagnetism in 3d f.c.c. Transition Metals

1971 ◽  
Vol 31 (4) ◽  
pp. 1000-1015 ◽  
Author(s):  
Setsuro Asano ◽  
Jiro Yamashita
Keyword(s):  
Transition Metals ◽  
Band Theory

Renormalized Atoms and the Band Theory of Transition Metals

1972 ◽  
Vol 5 (10) ◽  
pp. 3953-3971 ◽  
Author(s):  
L. Hodges ◽  
R. E. Watson ◽  
H. Ehrenreich
Keyword(s):  
Transition Metals ◽  
Band Theory
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