Exchange coupling and electronic structure of La1−xCaxMnO3: Effect of lattice distortion, canting, and doping (abstract)

1997 ◽  
Vol 81 (8) ◽  
pp. 4416-4416
Author(s):  
O. N. Mryasov ◽  
R. F. Sabiryanov ◽  
A. J. Freeman ◽  
S. S. Jaswal
Keyword(s):  
Electronic Structure ◽  
Exchange Coupling ◽  
Lattice Distortion

Theoretical Study of the Electronic Structures of Li-Doped ZnO

2012 ◽  
Vol 535-537 ◽  
pp. 214-218
Author(s):  
Qi Xin Wan ◽  
Jia Yi Chen ◽  
Zhi Hua Xiong ◽  
Dong Mei Li ◽  
Bi Lin Shao ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Formation Energy ◽  
Lattice Distortion ◽  
Theoretical Study ◽  
Functional Theory ◽  
Li Doping ◽  
The Density Functional Theory ◽  
Doped Zno ◽  
Good Agreement

The first-principles with pseudopotentials method based on the density functional theory was applied to calculate the geometric structure, the formation energy of impurities and the electronic structure of Li-doped ZnO. In the system of Li-doped ZnO, LiZn can not result in lattice distortion. In contrast with that case, LiO and Lii result in lattice distortion after Li doping in ZnO. In Li-doped ZnO, LiO is the most unstable than the other cases. Simultaneously, Lii is more stable than LiZn according to that Lii has smaller formation energy. Furthermore, the electronic structure of Li-doped ZnO indicates that that LiZn behaves as acceptor, while Lii behaves as donor. In conclusion, in Li-doped ZnO, Lii is always in the system to compensate the acceptor. Singly doping Li in ZnO is difficult to gain p-ZnO for the self-compensation. The results are in good agreement with other calculated and experimental results.

scholarly journals Electronic structure, low-temperature transport and thermodynamic properties of polymorphic β-As2Te3

RSC Advances ◽  
2016 ◽  
Vol 6 (57) ◽  
pp. 52048-52057 ◽  
Author(s):  
J.-B. Vaney ◽  
J.-C. Crivello ◽  
C. Morin ◽  
G. Delaizir ◽  
J. Carreaud ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Low Temperature ◽  
Thermodynamic Properties ◽  
Transport Properties ◽  
Lattice Distortion ◽  
First Order

The first-order lattice distortion undergone by β-As2Te3 around 200 K results in a cycling effect on its transport properties.

scholarly journals Impact of lattice distortion and electron doping on α-MoO3 electronic structure

2014 ◽  
Vol 4 (1) ◽  
Author(s):  
Peng-Ru Huang ◽  
Yao He ◽  
Chao Cao ◽  
Zheng-Hong Lu
Keyword(s):  
Electronic Structure ◽  
Lattice Distortion ◽  
Electron Doping

ELECTRONIC STRUCTURE OF K0.8Fe2Se2 FROM DENSITY FUNCTIONAL THEORY GW METHOD SIMULATION

2013 ◽  
Vol 27 (15) ◽  
pp. 1362017
Author(s):  
LIUXI TAN ◽  
RUI GUO ◽  
SHIZHONG YANG ◽  
EBRAHIM KHOSRAVI ◽  
GUANG-LIN ZHAO ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electric Dipole ◽  
First Principles ◽  
Density Functional ◽  
Lattice Distortion ◽  
The Novel ◽  
Functional Theory ◽  
Density Analysis ◽  
Iron Based

First principles density functional theory — based (GW) method — was used to simulate the electronic structure of the novel iron-based superconductor K 0.8 Fe 2 Se 2. The calculated band gap of K 0.8 Fe 2 Se 2 at the Γ point is 0.15 eV, which is significantly lower than the 0.61 eV of vacancy free crystal KFe 2 Se 2. The d-orbital of Fe atom is overlapped with the p-orbital of Se atom. Charge density analysis shows strong lattice distortion and vacancy related electric dipole and quadruple near the K vacancy. The reflectivity is anisotropic in three coordinate directions.

scholarly journals Exchange coupling in transition metal monoxides: Electronic structure calculations

2009 ◽  
Vol 80 (1) ◽  
Author(s):  
Guntram Fischer ◽  
Markus Däne ◽  
Arthur Ernst ◽  
Patrick Bruno ◽  
Martin Lüders ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Exchange Coupling ◽  
Electronic Structure Calculations ◽  
Structure Calculations
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