Electronic structure of transition metal compounds; ground-state properties of the 3d-monoxides in the atomic sphere approximation

1980 ◽  
Vol 52 (1) ◽  
pp. 93-118 ◽  
Author(s):  
O. K. Andersen ◽  
H. L. Skriver ◽  
H. Nohl ◽  
B. Johansson
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Ground State ◽  
Transition Metal Compounds ◽  
Metal Compounds ◽  
Atomic Sphere ◽  
Ground State Properties ◽  
Sphere Approximation ◽  
Atomic Sphere Approximation

Ground State Properties of the Ai-Ti System

1990 ◽  
Vol 186 ◽  
Author(s):  
Prabhakar P. Singh ◽  
Mark Asta ◽  
Didier deFontaine ◽  
Mark van Schilfgaarde
Keyword(s):  
Ground State ◽  
Complete Agreement ◽  
Full Potential ◽  
Atomic Sphere ◽  
Lattice Constants ◽  
Ground State Properties ◽  
Lmto Method ◽  
Sphere Approximation ◽  
Atomic Sphere Approximation ◽  
Low Symmetry

AbstractGround state structural energies and lattice constants of Al-Ti system have been studied using the linear muffin-tin orbital (LMTO) method. In particular, we examine the effects of various approximations for the potential on the structural energies of low-symmetry compounds such as Al3Ti. In order to stabilize Al3Ti, in the atomic sphere approximation, the Muffin-Tin correction is essential although the resulting c/a is 10% too large. The lattice constants calculated with the full-potential LMTO method are in complete agreement with experiments, indicating the importance of non-sphericity of the potential for low-symmetry systems.

Electronic Structure and Magnetic Behavior in Polynuclear Transition-Metal Compounds

2003 ◽  
pp. 227-279 ◽  
Author(s):  
Eliseo Ruiz ◽  
Santiago Alvarez ◽  
Antonio Rodríguez-Fortea ◽  
Pere Alemany ◽  
Yann Pouillon ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Magnetic Behavior ◽  
Transition Metal Compounds ◽  
Metal Compounds
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