scholarly journals First-principles calculation on the formation energies oflithium insertion in In Sb

2003 ◽  
Vol 52 (7) ◽  
pp. 1732
Author(s):  
Liu Hui-Ying ◽  
Hou Zhu-Feng ◽  
Zhu Zi-Ｚhong ◽  
Huang Mei-Ｃhun ◽  
Yang Yong
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Formation Energies

scholarly journals Critical Thermodynamic Conditions for the Formation of p-Type β-Ga2O3 with Cu Doping

Materials ◽  
2021 ◽  
Vol 14 (18) ◽  
pp. 5161
Author(s):  
Chuanyu Zhang ◽  
Zhibing Li ◽  
Weiliang Wang
Keyword(s):  
Oxygen Partial Pressure ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculation ◽  
Third Generation ◽  
Cu Doping ◽  
Thermodynamic Conditions ◽  
The Stability ◽  
P Type ◽  
Formation Energies

As a promising third-generation semiconductor, β-Ga2O3 is facing bottleneck for its p-type doping. We investigated the electronic structures and the stability of various Cu doped structures of β-Ga2O3. We found that Cu atoms substituting Ga atoms result in p-type conductivity. We derived the temperature and absolute oxygen partial pressure dependent formation energies of various doped structures based on first principles calculation with dipole correction. Then, the critical thermodynamic condition for forming the abovementioned substitutional structure was obtained.

scholarly journals First-principles calculation of the vacancy formation energies in LiAl

2003 ◽  
Vol 52 (9) ◽  
pp. 2229
Author(s):  
Chen Li-Juan ◽  
Hou Zhu-Feng ◽  
Zhu Zi-Zhong ◽  
Yang Yong
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Vacancy Formation ◽  
Formation Energies

Structures and Electronic Properties of Graphene with Vacancy Defects

2014 ◽  
Vol 1658 ◽  
Author(s):  
J. Sugimoto ◽  
K. Shintani
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculation ◽  
Band Structures ◽  
Electronic Band ◽  
Vacancy Defects ◽  
Electronic Band Structures ◽  
Formation Energies

ABSTRACTThe structures and electronic properties of graphene with defects consisting of one to six atomic vacancies are investigated using first-principles calculation. All of the geometrically possible initial structures of a movacancy or a multivacancy in graphene are equilibrated. The formation energies and electronic band structures for the equilibrated defective structures are calculated. It is suggested non-zero bandgaps may be induced in graphene by introducing some types of monovacancy or multivacancy although further checks regarding supercell size are necessary to ensure the present results.

scholarly journals First-Principles Study on Various Point Defects Formed by Hydrogen and Helium Atoms in Tungsten

2017 ◽  
Vol 2017 ◽  
pp. 1-9 ◽  
Author(s):  
Qiang Zhao ◽  
Zheng Zhang ◽  
Yang Li ◽  
Xiaoping Ouyang
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Formation Energy ◽  
Interstitial Site ◽  
First Principles Calculation ◽  
Hydrogen Atoms ◽  
Substitutional Site ◽  
Helium Atoms ◽  
Tetrahedral Interstitial Site ◽  
Formation Energies

The different point defects formed by two hydrogen atoms or two helium atoms in tungsten were investigated through first-principles calculation. The energetically favorable site for a hydrogen atom is tetrahedral interstitial site while substitutional site is the most preferred site for a helium atom. The formation energies of two hydrogen or helium atoms are determined by their positions, and they are not simply 2 times the formation energy of a single hydrogen or helium atom’s defect. After relaxation, two adjacent hydrogen atoms are away from each other while helium atoms are close to each other. The reasons for the interaction between two hydrogen or helium atoms are also discussed.

scholarly journals Offsets and Polarization at Strained AlN/GaN Polar Interfaces

1996 ◽  
Vol 449 ◽  
Author(s):  
Fabio Bernardini ◽  
Vincenzo Fiorentini ◽  
David Vanderbilt
Keyword(s):  
Valence Band ◽  
Geometric Structure ◽  
First Principles ◽  
Lattice Mismatch ◽  
First Principles Calculation ◽  
Band Offsets ◽  
Piezoelectric Fields ◽  
Formation Energies

ABSTRACTThe strain induced by lattice mismatch at the interface is responsible for the different value of the band discontinuities observed recently for the AlN/GaN (AlN on GaN) and the GaN/AlN (GaN on AlN) polar (0001) interface. We present a first-principles calculation of valence band offsets, interface dipoles, strain-induced piezoelectric fields, relaxed geometric structure, and formation energies. Our results confirm the existence of a large forward-backward asymmetry for this interface.

First-principles calculation of structural and energetic properties for A2Ti2O7 (A = Lu, Er, Y, Gd, Sm, Nd, La)

2009 ◽  
Vol 24 (4) ◽  
pp. 1335-1341 ◽  
Author(s):  
Z.L. Zhang ◽  
H.Y. Xiao ◽  
X.T. Zu ◽  
Fei Gao ◽  
W.J. Weber
Keyword(s):  
First Principles ◽  
Radiation Resistance ◽  
Formation Energy ◽  
Defect Formation ◽  
Band Gaps ◽  
First Principles Calculation ◽  
Energetic Properties ◽  
Cation Radius ◽  
A Site ◽  
Formation Energies

A first-principles method was used to investigate the structural and energetic properties for A2Ti2O7 (A = Lu, Er, Y, Gd, Sm, Nd, La), including the formation energies of the cation antisite-pair, the anion Frenkel pair that defines anion-disorder, and the coupled cation antisite-pair/anion-Frenkel. It is proposed that the 〈A–O48f〉 interaction may have more significant influence on the radiation resistance behavior of titanate pyrochlores, although the 〈Ti–O48f〉 interactions are relatively stronger than the 〈A–O48f〉 interactions. It was found that the defect formation energies are not simple functions of the A-site cation radii. The formation energy of the cation antisite-pair increases continuously as the A-site cation varies from Lu to Gd, and then decreases continuously with the variation of the A-site cation from Gd to La, in excellent agreement with the radiation-resistance trend of the titanate pyrochlores. The band gaps in these pyrochlores were also measured, and the band gap widths changed continuously with cation radius.

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