scholarly journals Structural and electronic properties of boron- bismuth compound under pressure

2016 ◽  
Vol 4 (1) ◽  
pp. 1 ◽  
Author(s):  
Salah Daoud ◽  
Noudjoud Labgaa
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Pressure Effect ◽  
Local Density ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Density Func Tional Theory ◽  
Exchange Correlation ◽  
Bismuth Compound ◽  
Structural And Electronic Properties

<p>In the present work, we report first principles calculations of the pressure effect on the structural and electronic properties of Boron- Bismuth (BBi) compound in its zincblende phase. The pseudopotential plane wave (PPW) method in the framework of the density func-tional theory (DFT) within the local density approximation for the exchange-correlation functional, and the Hartwigzen-Goedecker-Hutter (HGH) scheme for the pseudopotential were used in the calculation. The unit cell volume, the molecular and crystal densities, the equation of state and also the linear and quadratic pressure coefficients of the energy band-gaps are investigated.</p>

scholarly journals Structural and Electronic Properties of Orthorhombic Phase Bi2Se3 Based On First-Principles Study

2019 ◽  
Vol 16 (2) ◽  
pp. 77 ◽  
Author(s):  
Muhammad Zamir Mohyedin ◽  
Afiq Radzwan ◽  
Mohammad Fariz Mohamad Taib ◽  
Rosnah Zakaria ◽  
Nor Kartini Jaafar ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Computer Code ◽  
First Principles Calculation ◽  
Generalized Gradient ◽  
Exchange Correlation ◽  
Percentage Difference ◽  
Structural And Electronic Properties

Bi2Se3 is one of the promising materials in thermoelectric devices and very useful out of environmental concern due to its efficiency to perform at room temperature. Based on the first-principles calculation of density functional theory (DFT) by using CASTEP computer code, structural and electronic properties of Bi2Se3 were investigated. The calculation is conducted within the exchange-correlation of local density approximation (LDA) and generalized gradient approximation within the revision of Perdew-Burke-Ernzerhof (GGA-PBE) functional. It was found that the results are consistent with previous works of theoretical study with small percentage difference. LDA exchange-correlation functional method is more accurate and have a better agreement than GGA-PBE to describe the structural properties of Bi2Se3 which consist of lattice parameters. LDA functional also shown more accurate electronic structure of Bi2Se3 that consist of band structure and density of states (DOS) which consistent with most previous theoretical works with small percentage difference. This study proves the reliability of CASTEP computer code and show LDA exchange-correlation functional is more accurate in describing the nature of Bi2Se3 compared to the other functionals.

The Structural and Electronic Properties of the Zigzag GaN Nanoribbons: A First-Principles Study

2013 ◽  
Vol 700 ◽  
pp. 79-82
Author(s):  
Guo Xiang Chen ◽  
Dou Dou Wang
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Energy Region ◽  
Single Layer ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Zigzag Edge ◽  
Minority Spin ◽  
Structural And Electronic Properties ◽  
Semiconductor Character

We have performed the first-principles calculations onto the structural and electronic properties of GaN nanoribbons with zigzag edge (ZGaNNRs). The results show that, the lowest unoccupied conduction band (LUCB) and the highest occupied valence band (HOVB) are always separated, representing a semiconductor character for the ZGaNNRs. In addition, the majority and minority spin bands are fully superposition and therefore the ZGaNNRs are non-magnetic. As the nanoribbons width increase, band gaps of ZGaNNRs decrease monotonically and become close to their asymptotic limit of a single layer of GaN sheet. It is found that the fewer coordination number will lead the most electrons to range in higher energy region of the occupancy state.

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.

Structural and electronic properties of strained graphene nanoribbons modified by molecules

2009 ◽  
Vol 1204 ◽  
Author(s):  
T. Urakawa ◽  
K. Shintani
Keyword(s):  
Bond Length ◽  
Electronic Properties ◽  
First Principles ◽  
Graphene Nanoribbons ◽  
Uniaxial Strain ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Structural And Electronic Properties ◽  
Strained Graphene

AbstractThe structural and electronic properties of graphene nanoribbons (GNRs) modified by H, CO, and NH3 molecules at their edges under uniaxial strain is investigated by means of first principles calculations. It is found the bond length of the reconstructed edge of a H-terminated GNR modified by CO is larger than those of a bare GNR, a H-terminated GNR, and a H-terminated GNR modified by NH3. It is also found the band gaps of a H-terminated GNR and a H-terminated GNR modified by CO are twice the gap of a bare GNR, and the band gaps of a bare GNR and a H-terminated GNR increase with the increase of imposed strain.

COMPARATIVE STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN(5, 5) AND C(5, 5) NANOTUBES UNDER PRESSURE

2010 ◽  
Vol 24 (24) ◽  
pp. 4851-4859
Author(s):  
KAIHUA HE ◽  
GUANG ZHENG ◽  
GANG CHEN ◽  
QILI CHEN ◽  
MIAO WAN ◽  
...  
Keyword(s):  
High Pressure ◽  
Comparative Study ◽  
Charge Density ◽  
Band Gap ◽  
Electronic Properties ◽  
Cross Section ◽  
First Principles ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Structural And Electronic Properties

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

Strain engineering and electric field tunable of the electronic properties of two-dimensional ZnGeN2 monolayer

2021 ◽  
Author(s):  
Thi Nga Do ◽  
Son-Tung Nguyen ◽  
Khang Pham
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
First Principles ◽  
Strain Engineering ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Structural And Electronic Properties

In this work, by means of the first-principles calculations, we investigate the structural and electronic properties of a two-dimensional ZnGeN2 monolayer as well as the effects of strains and electric...

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