Local Density Approximation Calculation of the Conformation and Electronic Structure of Poly(fluoroethylene)s

2000 ◽  
Vol 104 (29) ◽  
pp. 6809-6816 ◽  
Author(s):  
M. S. Miao ◽  
M. L. Zhang ◽  
V. E. Van Doren ◽  
J. J. Ladik ◽  
J. W. Mintmire
Keyword(s):  
Electronic Structure ◽  
Local Density Approximation ◽  
Local Density ◽  
Density Approximation ◽  
Local Density Approximation Calculation ◽  
Approximation Calculation

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.

Electronic Structure of Doped Buckminsterfullerene

1992 ◽  
Vol 270 ◽  
Author(s):  
Arne RosÉn ◽  
Daniel Östling
Keyword(s):  
Electronic Structure ◽  
Local Density Approximation ◽  
Local Density ◽  
Molecular Cluster ◽  
Density Approximation ◽  
Doped Semiconductors ◽  
Cluster Calculations ◽  
Donor And Acceptor ◽  
Homo And Lumo ◽  
Occupied Level

ABSTRACTMolecular cluster calculations within the local density approximation have been performed in a study of the electronic structure of the C60 molecule - “Buckminsterfullerene” doped with K, B and N. Calculations for the KC60 molecule, with the K atom located at the centre of the cage as well as at different positions inside or outside the cage, show how the valence 4s electron is transferred to the LUMO state of the bare C60 molecule. Doping with a B or N atom located at the centre of the cage creates a molecule with a partly occupied level of 2p character in the HOMO and LUMO gap, similar to donor and acceptor levels in the band gap of traditionally doped semiconductors. Doping by substitution of one or two of the carbon atoms in the cage with X = B or N, as modelled with the C59 X1 or C58X2 clusters, gives a different structure with a splitting of the HOMO and LUMO levels in the pure C60 molecule and with the creation of acceptor and donor levels with the substitution of B and N, respectively.

Site Preference of Ternary Additions in Ni3Si

1994 ◽  
Vol 364 ◽  
Author(s):  
M. Sluiter ◽  
Y. Kawazoe
Keyword(s):  
Electronic Structure ◽  
Local Density Approximation ◽  
Local Density ◽  
Electronic Structure Calculations ◽  
Site Preference ◽  
Density Approximation ◽  
Magnetic Effects ◽  
Spin Polarized ◽  
Ternary Additions ◽  
Structure Calculations

AbstractThe site preference of Al and elements in the 3rd row of the periodic table in Ni3Si was studied in a systematic way by using electronic structure calculations based on the local density approximation. Alloying elements in this intermetallic may occupy exclusively the Ni or Si sublattices, or may exhibit no particular site preference. By performing the calculations both for spin-polarized and non-spin-polarized cases, it was found that magnetism affects the computed site substitution behavior of Mn, Fe, and Co in Ni3Si. In the case of Fe, e.g., a preference for the Ni sublattice is computed when magnetic effects are ignored, but when magnetic effects are accounted for it is found that Fe has no significant site preference Specific trends regarding the site preference across the transition metal series are shown and discussed.

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