FIRST-PRINCIPLES STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF SrLiSb UNDER HIGH PRESSURE

2012 ◽  
Vol 26 (29) ◽  
pp. 1250151
Author(s):  
Z. H. YU ◽  
C. Y. LI ◽  
H. Z. LIU
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Geometry Optimization ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Electronic Phase ◽  
Structural And Electronic Properties

Using the first-principles plane wave pseudopotential method, the structural and electronic properties of intermetallic compound SrLiSb have been studied within generalized gradient approximation in the frame of density functional theory. The calculations of lattice parameters are in well agreement with the available experimental data. The geometry optimization results indicated the compressibility of SrLiSb is anisotropic under high pressure. The energy band structure and density of states of SrLiSb were also calculated, indicating that SrLiSb has an electronic phase transition from direct-gap semiconductor to indirect-gap semiconductor at approximate 8 GPa.

scholarly journals Electronic Structure and Optical Properties ofGaAs1-xBixAlloy

2014 ◽  
Vol 2014 ◽  
pp. 1-7 ◽  
Author(s):  
Xindong You ◽  
Renjie Zhou
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Optical Constants ◽  
Optical Transition ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Zinc Blende ◽  
Structural And Electronic Properties ◽  
Zinc Blende Structure

A first-principles study has been performed to investigate the structural and electronic properties of theGaAs1-xBixsystem. The simulations are based upon the generalized gradient approximation (GGA) within the framework of density functional theory (DFT). Calculations are performed to different Bi concentrations. The lattice constant ofGaAs1-xBixincreases with Bi concentration while the alloy remains in the zinc-blende structure. The band gap ofGaAs1-xBixclearly shrinks with the Bi concentration. The optical transition of Bi dopant in GaAs exhibits a red shift. Besides, other important optical constants, such as the dielectric function, reflectivity, refractive index, and loss function also change significantly.

First-principles investigation of the structural and elastic properties of Be12Ti under high pressure

RSC Advances ◽  
2015 ◽  
Vol 5 (73) ◽  
pp. 59648-59654 ◽  
Author(s):  
X. K. Liu ◽  
W. Zhou ◽  
X. Liu ◽  
S. M. Peng
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Correlation Function ◽  
Elastic Properties ◽  
First Principles ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation

The effects of pressure on the structural and elastic properties of Be12Ti were investigated by the generalized gradient approximation (GGA) with a Perdew–Burke–Ernzerhof (PBE) exchange-correlation function using density-functional theory.

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.

A DFT study of structural and electronic properties of Zn1−xSbxTe with x = (0.25,0.50,0.75)

2017 ◽  
Vol 31 (01) ◽  
pp. 1650249
Author(s):  
Diwaker ◽  
Ashwani Kumar
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Text Type ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory ◽  
Structural And Electronic Properties ◽  
Sb Doping

In the present work, we report the structural and the electronic properties of the alloy [Formula: see text] with [Formula: see text] and [Formula: see text]. Ab initio calculations are based upon the density functional theory with generalized gradient approximation and Perdew–Burke–Ernzerhof (PBE) exchange–correlation functional. In our calculations, we found that antimony (Sb) doping in zinc telluride (ZnTe) system introduces some bands which mainly originate from [Formula: see text]- and [Formula: see text]-states of Te and Sb atom and are primarily responsible for [Formula: see text]-type and [Formula: see text]-type conductivity.

Benefits of Ga, Ge and As substitution in Li2FeSiO4: a first-principles exploration of the structural, electrochemical and capacity properties

2020 ◽  
Vol 22 (26) ◽  
pp. 14712-14719
Author(s):  
Xiaotong Yan ◽  
Yuhua Hou ◽  
Shouhong Zheng ◽  
Youlin Huang ◽  
Wei Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Electrochemical Capacity ◽  
Fe Substitution

Herein, the feasibility of Fe substitution by Ga, Ge and As in Li2FeSiO4 in modulating its structural, mechanical, electrochemical, capacity and electronic properties was systematically studied via first-principles calculations based on density functional theory within the generalized gradient approximation with Hubbard corrections (GGA+U).

scholarly journals Density Functional Theory Evaluated for Structural and Electronic Properties of 1T-LixTiS2 and Lithium Ion Migration in 1T-Li0.94TiS2

2017 ◽  
Vol 231 (7-8) ◽  
Author(s):  
Vanessa Werth ◽  
Kai Volgmann ◽  
Mazharul M. Islam ◽  
Paul Heitjans ◽  
Thomas Bredow
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Lithium Ion ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Ion Migration ◽  
Generalized Gradient Approximation ◽  
Structural And Electronic Properties ◽  
Weak Chemical

AbstractIn many applications it has been found that the standard generalized gradient approximation (GGA) does not accurately describe weak chemical bond and electronic properties of solids containing transition metals. In this work, we have considered the intercalation material 1T-Li

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.

scholarly journals HfS2 and TiS2 Monolayers with Adsorbed C, N, P Atoms: A First Principles Study

Catalysts ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 94
Author(s):  
Mailing Berwanger ◽  
Rajeev Ahuja ◽  
Paulo Cesar Piquini
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Molecular Species ◽  
First Principles ◽  
Density Functional ◽  
2D Materials ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Localized Levels

First principles density functional theory was used to study the energetic, structural, and electronic properties of HfS 2 and TiS 2 materials in their bulk, pristine monolayer, as well as in the monolayer structure with the adsorbed C, N, and P atoms. It is shown that the HfS 2 monolayer remains a semiconductor while TiS 2 changes from semiconductor to metallic behavior after the atomic adsorption. The interaction with the external atoms introduces localized levels inside the band gap of the pristine monolayers, significantly altering their electronic properties, with important consequences on the practical use of these materials in real devices. These results emphasize the importance of considering the interaction of these 2D materials with common external atomic or molecular species.

Study of the enhanced electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn: a first principles study

RSC Advances ◽  
2015 ◽  
Vol 5 (115) ◽  
pp. 95353-95359 ◽  
Author(s):  
D. P. Rai ◽  
A. Shankar ◽  
Sandeep Sandeep ◽  
M. P. Ghimire ◽  
R. Khenata ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
First Principles Study

A density functional theory (DFT) approach employing generalized gradient approximation (GGA) and the modified Becke Johnson (TB-mBJ) potential has been used to study the electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn.

Sign in / Sign up

Export Citation Format

Share Document