Crystal field and molecular orbital calculation of the optical transitions in Ce doped alkaline earth sulfide (MgS, CaS, SrS, and BaS) phosphors

1998 ◽  
Vol 78 (4) ◽  
pp. 245-257 ◽  
Author(s):  
Ted A O'Brien ◽  
Philip D Rack ◽  
Paul H. Holloway ◽  
Michael C Zerner
Keyword(s):  
Crystal Field ◽  
Molecular Orbital ◽  
Alkaline Earth ◽  
Molecular Orbital Calculation ◽  
Optical Transitions

scholarly journals Molecular Orbital Calculation of Lead-Free Perovskite Compounds for Efficient Use of Alkaline and Alkaline Earth Metals

Crystals ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 956
Author(s):  
Naohisa Takesue ◽  
Jun-ichi Saito
Keyword(s):  
Transition Metals ◽  
Molecular Orbital ◽  
Alkali Metals ◽  
Alkaline Earth ◽  
Molecular Orbital Calculation ◽  
The Body ◽  
Alkaline Earth Metals ◽  
Lead Free ◽  
Covalent Bonds ◽  
Alkaline Earth Metal Ions

The effective ionic charges of lead-free perovskite dielectric complex compounds were investigated with molecular orbital calculation. The base model was a double perovskite cluster that consisted of octahedral oxygen cages with a transition metal ion of titanium, niobium, or zirconium located at each of their centers, and alkali and/or alkaline earth metal ions located at the body center, corners, edge centers, or face centers of the cluster. The results showed significant covalent bonds between the transition metals and the oxygens, and the alkali metals, especially sodium and oxygen. On the other hand, the alkaline earth metals have weak covalency. Calculation was also performed with the replacement of some of the oxygens with chlorine or fluorine; such replacement enhances the covalency of the transition metals. These trends provide good guidelines for the design properties of lead-free perovskite piezoelectrics based on ubiquitous sodium use.

Parallel Fock Matrix Construction Algorithm for Molecular Orbital Calculation Specific Computer

2006 ◽  
Vol 5 (1) ◽  
pp. 179-188
Author(s):  
Hiroaki UMEDA ◽  
Yuichi INADOMI ◽  
Hiroaki HONDA ◽  
Umpei NAGASHIMA
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculation ◽  
Construction Algorithm ◽  
Matrix Construction

CNDO/2 Molecular orbital calculation of the Dewar structure of benzene

1972 ◽  
Vol 12 (3) ◽  
pp. 492-494 ◽  
Author(s):  
Zdzisław Latajka ◽  
Henryk Ratajczak ◽  
W.J. Orville-Thomas ◽  
Emil Ratajczak
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculation

Molecular orbital calculation of biomolecules with fragment molecular orbitals

2009 ◽  
Vol 476 (1-3) ◽  
pp. 104-108 ◽  
Author(s):  
Shinji Tsuneyuki ◽  
Tomoki Kobori ◽  
Kazuto Akagi ◽  
Keitaro Sodeyama ◽  
Kiyoyuki Terakura ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Calculation ◽  
Molecular Orbitals
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