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

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.

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Electronic structure of disordered systems with periodic lattice distortion

Journal of Physics C Solid State Physics ◽

10.1088/0022-3719/17/11/010 ◽

1984 ◽

Vol 17 (11) ◽

pp. 1885-1895 ◽

Cited By ~ 3

Author(s):

H Aoki

Keyword(s):

Electronic Structure ◽

Disordered Systems ◽

Lattice Distortion ◽

Periodic Lattice

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

RSC Advances ◽

10.1039/c6ra01770c ◽

2016 ◽

Vol 6 (57) ◽

pp. 52048-52057 ◽

Cited By ~ 6

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.

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

International Journal of Modern Physics B ◽

10.1142/s0217979213620178 ◽

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.

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Lattice distortion and electronic structure of La2CuO4 as host lattice for its high-Tc superconducting derivatives

Materials Research Bulletin ◽

10.1016/0025-5408(87)90308-4 ◽

1987 ◽

Vol 22 (10) ◽

pp. 1427-1437 ◽

Cited By ~ 4

Author(s):

C.F. van Bruggen ◽

H.C.G. Druiven ◽

R.J. Haange ◽

R.A.M. van Woerden ◽

C.A. Wiegers

Keyword(s):

Electronic Structure ◽

Lattice Distortion ◽

Host Lattice ◽

High Tc

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First principles study of influence of alloying elements on TiAl: Lattice distortion

Journal of Materials Research ◽

10.1557/jmr.1999.0377 ◽

1999 ◽

Vol 14 (7) ◽

pp. 2824-2829 ◽

Cited By ~ 7

Author(s):

Y. Song ◽

R. Yang ◽

D. Li ◽

W. T. Wu ◽

Z. X. Guo

Keyword(s):

Electronic Structure ◽

Bond Strength ◽

Density Of States ◽

First Principles ◽

Lattice Distortion ◽

Alloying Elements ◽

Cluster Method ◽

Partial Density ◽

Ternary Additions ◽

The Individual

The influence of ternary additions Cr, Fe, Mn, Ni, Zr, Nb, Mo, Hf, Ta, Si, Ga, Ge, In, and Sb, as well as the anti-site defects of both Ti and Al, on lattice parameters of TiAl were studied by the first principles electronic structure calculations with a discrete variational cluster method. The results of the calculation show that the effect of ternary additions on the distortion of TiAl lattice varies with the substitution behavior of the individual alloying element involved. The addition of alloying elements in TiAl causes a change in the electronic structure and the density of states of the system and results in variation of the bond strength between the atoms. The total and partial density of states (DOS) of binary TiAl and of ternary TiAl–M, M = Cr, Zr, and Sb, etc., were comparatively examined. The relationship between the DOS and the bond strength is discussed. The present work suggests that the origin of the lattice distortion of the ternary TiAl–M systems lies in the variation of the electronic structure.

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