Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets

2003 ◽  
Vol 176 (2) ◽  
pp. 400-411 ◽  
Author(s):  
Eliseo Ruiz ◽  
Miquel Llunell ◽  
Pere Alemany
Keyword(s):  
Solid State ◽  
Transition Metal ◽  
Exchange Coupling ◽  
State Transition ◽  
Atomic Orbital ◽  
Transition Metal Compounds ◽  
Coupling Constants ◽  
Basis Sets ◽  
Metal Compounds ◽  
Solid State Transition

dz2 orbital character of polyhedra in complex solid-state transition-metal compounds

2020 ◽  
Vol 49 (2) ◽  
pp. 431-437 ◽  
Author(s):  
Isao Ohkubo ◽  
Takao Mori
Keyword(s):  
Solid State ◽  
Transition Metal ◽  
Electronic Structures ◽  
State Transition ◽  
Transition Metal Compounds ◽  
Metal Compounds ◽  
Solid State Transition ◽  
Edge Sharing Octahedra ◽  
Orbital Character ◽  
Trigonal Prismatic

dz2 orbitals of the transition metals make major contributions to electronic structures near the Fermi levels in d0-, d1-complex transition-metal compounds containing face-sharing, edge-sharing octahedra, or edge-sharing trigonal prismatic layers.

Ab initio calculations on transition metal compounds using small minimal GTO basis sets

1985 ◽  
Vol 117 (2) ◽  
pp. 151-153 ◽  
Author(s):  
L. Seijo ◽  
Z. Barandiaran ◽  
M. Klobukowski ◽  
S. Huzinaga
Keyword(s):  
Transition Metal ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Transition Metal Compounds ◽  
Basis Sets ◽  
Metal Compounds
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