Plane-wave pseudopotential study on mechanical and electronic properties for group III-V binary phases

2002 ◽  
Vol 743 ◽  
Author(s):  
S. Q. Wang ◽  
H. Q. Ye
Keyword(s):  
Bulk Modulus ◽  
Electronic Properties ◽  
Density Functional ◽  
High Pressures ◽  
Lattice Structure ◽  
Structure Variation ◽  
Group Iii ◽  
Zinc Blende ◽  
Structural And Electronic Properties ◽  
Atom Configuration

ABSTRACTThe result of first-principles density functional calculations of the bulk modulus and related structural and electronic properties of the total 25 group III-V binary phases with zinc-blende and wurtzite structures are presented. The behavior of energy band structure variation under high pressures is also studied. It is found that the bulk modulus is more sensitive to the local atom configuration than the lattice structure. The crystallographic geometry plays an important role in the electronic property of these phases.

FIRST-PRINCIPLE CALCULATION OF STRUCTURAL AND ELECTRONIC PROPERTIES OF ZINC-BLENDE ByAlxGa1-x-yN MATCHED TO AlN SUBSTRATE

2012 ◽  
Vol 26 (24) ◽  
pp. 1250159 ◽  
Author(s):  
LAKHDAR DJOUDI ◽  
ABDELHADI LACHEBI ◽  
BOUALEM MERABET ◽  
HAMZA ABID
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Strong Dependence ◽  
Theoretical Data ◽  
Lattice Parameter ◽  
Full Potential ◽  
Generalized Gradient ◽  
First Principle Calculation ◽  
Zinc Blende ◽  
Structural And Electronic Properties

The full-potential linearized augmented plane wave method (FP-LAPW) within density functional theory, using the generalized gradient approximation, is used to study the structural and electronic properties of zinc-blende B y Al x Ga 1-x-y N quaternary alloys that match the lattice of an AlN substrate. The range of compositions, for which the lattice of the alloy matches AlN , is determined. Our calculated band structure, density of states, electron density and lattice parameter for B y Al x Ga 1-x-y N allow to accurately evaluate the profound effect that the incorporation of small amounts of Boron have on structural and electronic properties of Al x Ga 1-x N alloys. A comparison of the ground state properties with the available experimental and theoretical data is made for the compounds related to B y Al x Ga 1-x-y N and of the Al x Ga 1-x N alloys. The results show a strong dependence of the band gap (as well as the lattice parameter) on the Boron content, which might make B y Al x Ga 1-x-y N materials promising and useful for optoelectronic applications.

First-principles calculations for the structural and electronic properties of GaAs1−xPx nanowires

2016 ◽  
Vol 27 (03) ◽  
pp. 1650035 ◽  
Author(s):  
Rezek Mohammad ◽  
Şenay Katırcıoğlu
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Quantum Size ◽  
Zinc Blende ◽  
Structural And Electronic Properties

Structural stability and electronic properties of GaAs[Formula: see text]P[Formula: see text] ([Formula: see text]) nanowires (NWs) in zinc-blende (ZB) ([Formula: see text] diameter [Formula: see text][Formula: see text]Å) and wurtzite (WZ) ([Formula: see text][Formula: see text]Å) phases are investigated by first-principles calculations based on density functional theory (DFT). GaAs ([Formula: see text]) and GaP ([Formula: see text]) compound NWs in WZ phase are found energetically more stable than in ZB structural ones. In the case of GaAs[Formula: see text]P[Formula: see text] alloy NWs, the energetically favorable phase is found size and composition dependent. All the presented NWs have semiconductor characteristics. The quantum size effect is clearly demonstrated for all GaAs[Formula: see text]P[Formula: see text] ([Formula: see text]) NWs. The band gaps of ZB and WZ structural GaAs compound NWs with [Formula: see text] diameter [Formula: see text][Formula: see text]Å and [Formula: see text][Formula: see text]Å, respectively are enlarged by the addition of concentrations of phosphorus for obtaining GaAs[Formula: see text]P[Formula: see text] NWs proportional to the x values around 0.25, 0.50 and 0.75.

First principles study on structural and electronic properties and defect formation enthalpies of cubic Hf3N4 under high pressure

2014 ◽  
Vol 92 (12) ◽  
pp. 1581-1586 ◽  
Author(s):  
Jin-Ping Zhang ◽  
Xiao-Ling Zhu ◽  
Yang-Yang Zhang ◽  
Jing-Xia Gao
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
High Pressures ◽  
Defect Formation ◽  
Population Analysis ◽  
Ambient Pressure ◽  
Pressure Coefficient ◽  
Density Functional Method ◽  
Formation Enthalpies ◽  
Structural And Electronic Properties

Using the self-consistent density functional method, we investigate the structural and electronic properties of cubic Hf3N4 with Th3P4 structure at ambient and high pressures. The lattice parameters, cell volume, bulk modulus, and pressure derivative at ambient pressure are obtained, which are in excellent agreement with the available measurements. The change of bond lengths for two different types of Hf–N bond with pressure suggests that the tetrahedral Hf–N bond is slightly less compressible than the octahedral ones, which agree well with the Zr3N4 and Zn3N2 results. The band gap pressure coefficient for c-Hf3N4 are fitted, which are 8.5 × 10−2 eV/GPa and –7.0 × 10−5 eV/(GPa)2, respectively. Based on the density of states analysis, band structure suggests that the investigated material can be used as a semiconductor optical material. Mulliken population analysis shows that the charge density of the Hf atom is less sensitive to pressure variation than that of the N atom. At last, the defect formation enthalpies of the cubic Hf3N4 are calculated.

scholarly journals Influence of Pressure on the Mechanical and Electronic Properties of Wurtzite and Zinc-Blende GaN Crystals

Crystals ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 428
Author(s):  
Hongbo Qin ◽  
Tianfeng Kuang ◽  
Xinghe Luan ◽  
Wangyun Li ◽  
Jing Xiao ◽  
...  
Keyword(s):  
Shear Modulus ◽  
Bulk Modulus ◽  
Electronic Properties ◽  
Single Crystals ◽  
High Pressures ◽  
Elastic Anisotropy ◽  
Pressure Coefficient ◽  
Shear Moduli ◽  
Zinc Blende ◽  
Unit Cells

The mechanical and electronic properties of two GaN crystals, wurtzite and zinc-blende GaN, under various hydrostatic pressures were investigated using first principles calculations. The results show that the lattice constants of the two GaN crystals calculated in this study are close to previous experimental results, and the two GaN crystals are stable under hydrostatic pressures up to 40 GPa. The pressure presents extremely similar trend effect on the volumes of unit cells and average Ga-N bond lengths of the two GaN crystals. The bulk modulus increases while the shear modulus decreases with the increase in pressure, resulting in the significant increase of the ratios of bulk moduli to shear moduli for the two GaN polycrystals. Different with the monotonic changes of bulk and shear moduli, the elastic moduli of the two GaN polycrystals may increase at first and then decrease with increasing pressure. The two GaN crystals are brittle materials at zero pressure, while they may exhibit ductile behaviour under high pressures. Moreover, the increase in pressure raises the elastic anisotropy of GaN crystals, and the anisotropy factors of the two GaN single crystals are quite different. Different with the obvious directional dependences of elastic modulus, shear modulus and Poisson’s ratio of the two GaN single crystals, there is no anisotropy for bulk modulus, especially for that of zinc-blende GaN. Furthermore, the band gaps of GaN crystals increase with increasing pressure, and zinc-blende GaN has a larger pressure coefficient. To further understand the pressure effect on the band gap, the band structure and density of states (DOSs) of GaN crystals were also analysed in this study.

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