scholarly journals Structural and Electronic Properties of GaN (0001)/α-Al2O3(0001) Interface

2015 ◽  
Vol 2015 ◽  
pp. 1-6 ◽  
Author(s):  
M. B. Pereira ◽  
E. M. Diniz ◽  
S. Guerini
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Formation Energy ◽  
Structural Models ◽  
Interface Region ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Electronic Properties ◽  
Strong Hybridization ◽  
Α Al2o3

Structural and electronic properties of the interface betweenα-Al2O3(0001) and GaN (0001) surfaces are investigated throughab initiocalculations within the density functional theory. Two different structural models have been investigated interface N(Ga)-terminated. The interface N-terminated GaN surface seems to exhibit the lowest formation energy. The studied interface models are metallic, with the levels at energy spatially confined in the interface region. Our calculations show strong hybridization between atoms in the interface region.

AB INITIO CALCULATIONS OF STRUCTURAL AND ELECTRONIC PROPERTIES OF THE COMPOUND Li3AlB2O6

2008 ◽  
Vol 22 (05) ◽  
pp. 343-352
Author(s):  
HAIYING WU ◽  
HONG ZHANG ◽  
XINLU CHENG ◽  
LINGCANG CAI
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Energy Band Structure ◽  
Local Spin Density Approximation ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Electronic Properties ◽  
Equilibrium Structures ◽  
Experimental Values ◽  
Good Agreement

The two equilibrium structures of the compound Li 3 AlB 2 O 6 have been investigated via the minimization of the total energy within Local Spin Density Approximation (LSDA) based on the Density Functional Theory (DFT) in our work. The calculated lattice parameters are all in good agreement with their corresponding experimental values. The relative stability of the two structures are determined. We find that the structure suggested by He et al. is more stable than that proposed by Abdullaev et al. at zero pressure conditions. The reasons for which the structure suggested by He et al. is more stable are also described. Then the electronic properties of the compound Li 3 AlB 2 O 6 including the density of states and energy band structure are successfully obtained and compared for the two structures. We find that the properties of insulator decreases from the structure suggested by He et al. to the structure proposed by Abdullaev et al.

First-Principle Study of Structural and Electronic Properties of Ti-Doped SnO2

2013 ◽  
Vol 634-638 ◽  
pp. 2545-2549 ◽  
Author(s):  
Jing Kai Yang ◽  
Hong Li Zhao ◽  
Yan Zhu ◽  
Li Ping Zhao ◽  
Jian Li
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
First Principle ◽  
Generalized Gradient ◽  
Functional Theory ◽  
First Principle Calculations ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory ◽  
Structural And Electronic Properties ◽  
Calculation Results

The structural and electronic properties of Ti-doped SnO2with 6.25 at.% are investigated with the first principle calculations based on the density functional theory within the generalized gradient approximation. The calculation results indicate that the crystal structure of Sn0.9375Ti0.0625O2possesses a smaller volume; the bond length of Ti-O is shorter than that of Sn-O; the relative angle θ change value of Sn-O-Sn→Ti-O-Ti is about 1.07%. Ti-O bond possesses more covalent ingredient and stronger bond energy than Sn-O bond. After the replacement of one Ti atom, O atom bonded with Ti atom possessed fewer electrons, the ratio of charges possessed by Ti atom and O atom dose not agree with the stoichiometry of compound, create more holes at the top of VB of Sn0.9375Ti0.0625O2, and lead to the increase of the conductivity.

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