First-Principles Study on Electronic Structure and Spin State of Rutile (Ti,Co)O2by Self-Interaction-Corrected Local Density Approximation: Role of Oxygen Vacancy

2009 ◽  
Vol 2 ◽  
pp. 053004 ◽  
Author(s):  
Hidetoshi Kizaki ◽  
Masayuki Toyoda ◽  
Kazunori Sato ◽  
Hiroshi Katayama-Yoshida
Keyword(s):  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Spin State ◽  
First Principles ◽  
Local Density Approximation ◽  
Local Density ◽  
Density Approximation ◽  
First Principles Study

Possible Ferroelectricity in SnTiO3 by First-Principles Calculations

2002 ◽  
Vol 748 ◽  
Author(s):  
Yoshinori Konishi ◽  
Michio Ohsawa ◽  
Yoshiyuki Yonezawa ◽  
Yoshiya Tanimura ◽  
Toyohiro Chikyow ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Spontaneous Polarization ◽  
First Principles ◽  
Local Density Approximation ◽  
Lattice Structure ◽  
Local Density ◽  
Density Approximation ◽  
First Principles Calculations ◽  
Minimum Total Energy ◽  
The Moment

ABSTRACTThe prospect of lattice structure and ferroelectricity of SnTiO3 have been studied by first-principles calculations within local density approximation. The results showed that the SnTiO3 has the minimum total energy within almost tetragonal perovskite structure of a=b=3.80 Å, c=4.09 Å. The calculated electronic structure of SnTiO3 resembles that of PbTiO3 because the Ti 3d states, Sn 5s and 5p states hybridize with the O 2p orbitals. The moment of spontaneous polarization of SnTiO3 was estimated as 73 μ C/cm2, which is as large as that of PbTiO3.

Corrected atomic limit in the local-density approximation and the electronic structure ofdimpurities in Rb

1994 ◽  
Vol 50 (23) ◽  
pp. 16861-16871 ◽  
Author(s):  
I. V. Solovyev ◽  
P. H. Dederichs ◽  
V. I. Anisimov
Keyword(s):  
Electronic Structure ◽  
Local Density Approximation ◽  
Local Density ◽  
Density Approximation ◽  
Atomic Limit
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