scholarly journals Ab initio model potential study of environmental effects on the Jahn–Teller parameters of Cu2+ and Ag2+ impurities in MgO, CaO, and SrO hosts

1993 ◽  
Vol 98 (12) ◽  
pp. 9715-9724 ◽  
Author(s):  
José Luis Pascual ◽  
Luis Seijo ◽  
Zoila Barandiarán
Keyword(s):  
Ab Initio ◽  
Environmental Effects ◽  
Model Potential ◽  
Potential Study ◽  
Jahn Teller

scholarly journals Ab initio model potential study of pressure effects on K2NaGaF6:Cr3+

1993 ◽  
Vol 98 (5) ◽  
pp. 4041-4046 ◽  
Author(s):  
Luis Seijo ◽  
Zoila Barandiarán ◽  
Lars G. M. Pettersson
Keyword(s):  
Ab Initio ◽  
Model Potential ◽  
Pressure Effects ◽  
Potential Study

Large- Scale ab initio Simulations of Fe-doped SrTiO3 Perovskites

2002 ◽  
Vol 731 ◽  
Author(s):  
R.A. Evarestov ◽  
R.I. Eglitis ◽  
S. Piskunov ◽  
E. A. Kotomin ◽  
G. Borstel
Keyword(s):  
Energy Level ◽  
Ab Initio ◽  
High Spin ◽  
Spin State ◽  
Large Scale ◽  
Covalent Bonding ◽  
Hartree Fock ◽  
Ab Initio Simulations ◽  
Displacement Mode ◽  
Jahn Teller

AbstractUsing the Unrestricted Hartree-Fock method and supercells containing up to 160 atoms, we calculated the energy level positions in the gap and atomic geometry for the Fe4+ impurity substituting for a host Ti atom in SrTiO3. In agreement with experiment, the high spin (S=2) state is much lower in energy than the zero-spin state. The energy level positions strongly depend on the asymmetric displacement mode of the six nearest O ions which is a combination of the Jahn-Teller and breathing modes. A considerable covalent bonding between the Fe ion and four nearest O ions takes place.

scholarly journals The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian

2001 ◽  
Vol 114 (14) ◽  
pp. 6000-6006 ◽  
Author(s):  
Kyosuke Motegi ◽  
Takahito Nakajima ◽  
Kimihiko Hirao ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Potential Method ◽  
Model Potential

On the nature of the ground state of Cr(V) defects in YVO4: An ab initio model potential embedded-cluster study

2002 ◽  
Vol 90 (2) ◽  
pp. 751-758 ◽  
Author(s):  
José Luis Pascual ◽  
Zoila Barandiarán ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Model Potential
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