scholarly journals First-principles studies on band structure and mechanical properties of BiFeO3 ceramics under high pressure

2017 ◽  
Vol 11 (2) ◽  
pp. 120-126 ◽  
Author(s):  
Ramanathan Chandiramouli ◽  
Veerappan Nagarajan
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
High Pressure ◽  
Band Structure ◽  
First Principles ◽  
Density Functional ◽  
Applied Pressure ◽  
Functional Theory ◽  
Increasing Trend ◽  
G Ratio

Mechanical properties and band structure of rhombohedral BiFeO3 nanostructures were studied using density functional theory for different pressures in the range from 0 to 50GPa. The elastic constant of BiFeO3 nanoceramics was determined and different moduli were calculated for various applied pressures. The bulk (B) and shear (G) modulus show an increasing trend on applied high pressure. The findings of the present work also confirm that the hardness of BiFeO3 increases with the applied pressure. The ductility of BiFeO3 nanostructure increases upon increasing the pressure, which is confirmed from Poisson?s ratio and B/G ratio. The band structure studies were also carried out under high pressure and showed that the band gap decreases upon increase in the applied pressure.

First-principles study of phase stability, electronic and mechanical properties of plutonium sub-oxides

2019 ◽  
Vol 21 (30) ◽  
pp. 16818-16829 ◽  
Author(s):  
P. S. Ghosh ◽  
A. Arya
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Phase Stability ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
First Principles Study ◽  
Hubbard Parameter ◽  
Formation Energies

Formation energies of PuO2, α-Pu2O3 and sub-oxides PuO2−x (0.0 < x < 0.5) are determined using density functional theory employing generalised gradient approximation corrected with an effective Hubbard parameter.

A STUDY ON STRAIN AFFECTING ELECTRONIC STRUCTURE OF WURTZITE ZnO BY FIRST PRINCIPLES

2009 ◽  
Vol 23 (19) ◽  
pp. 2339-2352 ◽  
Author(s):  
LI BIN SHI ◽  
SHUANG CHENG ◽  
RONG BING LI ◽  
LI KANG ◽  
JIAN WEI JIN ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Band Structure ◽  
Valence Band ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Electron Density Difference ◽  
Different Strains

Density of states and band structure of wurtzite ZnO are calculated by the CASTEP program based on density functional theory and plane-wave pseudopotential method. The calculations are carried out in axial and unaxial strains, respectively. The results of density of states in different strains show that the bottom of the conduction band is always dominated by Zn 4s, and the top of valence band is always dominated by O 2p. The variation of the band gap calculated from band structure is also discussed. In addition, p-d repulsion is used in investigating the variation of the top of the valence band in different strains and the results can be verified by electron density difference.

scholarly journals Novel superconducting structures of BH2 under high pressure

2019 ◽  
Vol 21 (10) ◽  
pp. 5466-5473 ◽  
Author(s):  
Wen-Hua Yang ◽  
Wen-Cai Lu ◽  
Shan-Dong Li ◽  
Xu-Yan Xue ◽  
Qing-Jun Zang ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
High Pressure ◽  
Crystal Structures ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Genetic Algorithm Method

The high-pressure crystal structures and superconductivity of BH2 were studied using the genetic algorithm method combined with first-principles density functional theory calculations.

scholarly journals Electronic structure and optical properties of CsI under high pressure: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (83) ◽  
pp. 52449-52455 ◽  
Author(s):  
Qiang Zhao ◽  
Zheng Zhang ◽  
Xiaoping Ouyang
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Calculation Method ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
First Principles Study

We investigated the effects of high pressure on the electronic structure and optical properties of a CsI crystal through a first-principles calculation method based on density functional theory.

A first principles study of the mechanical properties of Li–Sn alloys

RSC Advances ◽  
2015 ◽  
Vol 5 (45) ◽  
pp. 36022-36029 ◽  
Author(s):  
Panpan Zhang ◽  
Zengsheng Ma ◽  
Yan Wang ◽  
Youlan Zou ◽  
Weixin Lei ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Failure Mechanism ◽  
First Principles ◽  
Density Functional ◽  
Elastic Moduli ◽  
Poisson's Ratio ◽  
Active Materials ◽  
Functional Theory ◽  
First Principles Study

Focusing on the failure mechanism of active materials during charging–discharging, the mechanical properties of Li–Sn alloys are studied by density functional theory, including elastic moduli, Poisson's ratio, anisotropy, and brittleness-ductility.

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.

scholarly journals High pressure structural behaviour of 5,5′-bitetrazole-1,1′-diolate based energetic materials: a comparative study from first principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (42) ◽  
pp. 24867-24876
Author(s):  
B. Moses Abraham
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
First Principles ◽  
Energetic Materials ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Structural Behaviour ◽  
Functional Theory

We report the high pressure structural and vibrational properties of 5,5′-bitetrazole-1,1′-diolate based energetic ionic salts via dispersion-corrected density functional theory calculations.

First-principles study of the high-pressure behavior of crystalline benzoic acid

2017 ◽  
Vol 28 (10) ◽  
pp. 1750125 ◽  
Author(s):  
Limin Chen ◽  
Jie Qu ◽  
Zhikuo Tao ◽  
Qiyun Xie ◽  
Guozhi Xie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Benzoic Acid ◽  
First Principles ◽  
Density Functional ◽  
Pressure Range ◽  
Structural Transformations ◽  
Absorption Properties ◽  
Functional Theory ◽  
Lattice Constants

In this work, a detailed study of the structural, electronic and optical absorption properties of crystalline benzoic acid in the pressure range of 0–300[Formula: see text]GPa is performed by density functional theory (DFT) calculations. We found that occur complex transformations in benzoic acid under compression occurs, by analyzing the variation tendencies of the lattice constants, bond lengths and bond angles under different pressures. In the pressure range 0–280[Formula: see text]GPa, repeated formations and disconnections of hydrogen bonds between H1(P1) atom and O1(P1), O2(P4-[Formula: see text]-[Formula: see text]-[Formula: see text]) atoms occur several times, and a new eight-atom ring (benzoic acid dimer) forms at 100[Formula: see text]GPa and 280[Formula: see text]GPa. Then, by analyzing the band gap and density of states (DOS) of benzoic acid, it is found that the crystal undergoes a phase transformation from insulator to semiconductor at 240[Formula: see text]GPa and it even becomes metal phase at 280[Formula: see text]GPa. In addition, the relatively high optical activity with the pressure increases of benzoic acid is seen from the absorption spectra, and three obvious structural transformations are also observed at 110, 240 and 290[Formula: see text]GPa, respectively.

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