scholarly journals Strain-induced structural phase transition, electric polarization and unusual electric properties in photovoltaic materials CsMI3 (M = Pb, Sn)

RSC Advances ◽  
2020 ◽  
Vol 10 (21) ◽  
pp. 12432-12438
Author(s):  
Xiao-Rong Cheng ◽  
Xiao-Yu Kuang ◽  
Hao Cheng ◽  
Hao Tian ◽  
Si-Min Yang ◽  
...  
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
Density Functional ◽  
Structural Phase ◽  
Electric Polarization ◽  
Electric Properties ◽  
Functional Theory ◽  
Photovoltaic Materials ◽  
The Density Functional Theory ◽  
Photovoltaic Films

The structural phase transition, ferroelectric polarization, and electric properties have been investigated for photovoltaic films CsMI3 (M = Pb, Sn) epitaxially grown along (001) direction based on the density functional theory.

scholarly journals DFT Calculations of the Structural, Mechanical, and Electronic Properties of TiV Alloy Under High Pressure

Symmetry ◽  
2019 ◽  
Vol 11 (8) ◽  
pp. 972 ◽  
Author(s):  
Fang Yu ◽  
Yu Liu
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
Density Functional ◽  
Structural Phase ◽  
Applied Pressure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dimensionless Ratio

A calculation program based on the density functional theory (DFT) is applied to study the structural, mechanical, and electronic properties of TiV alloys with symmetric structure under high pressure. We calculate the dimensionless ratio, elastic constants, shear modulus, Young’s modulus, bulk modulus, ductile-brittle transition, material anisotropy, and Poisson’s ratio as functions of applied pressure. Results suggest that the critical pressure of structural phase transition is 42.05 GPa for the TiV alloy, and structural phase transition occurs when the applied pressure exceeds 42.05 GPa. High pressure can improve resistance to volume change, as well as the ductility and atomic bonding, but the strongest resistances to elastic and shear deformation occur at P = 5   GPa for TiV alloy. Furthermore, the results of the density of states (DOS) indicate that the TiV alloy presents metallicity. High pressure disrupts the structural stability of the TiV alloy with symmetry, thereby inducing structural phase transition.

Janus monolayer of WSeTe, a new structural phase transition material driven by electrostatic gating

Nanoscale ◽  
2018 ◽  
Vol 10 (46) ◽  
pp. 21629-21633 ◽  
Author(s):  
Yajing Sun ◽  
Zhigang Shuai ◽  
Dong Wang
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
Structural Phase Transition ◽  
Density Functional ◽  
Structural Phase ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electrostatic Gating ◽  
Phase Transition Kinetics

By density functional theory calculations, we show that the Janus monolayer of WSeTe has faster semiconductor–semimetal phase transition kinetics than MoTe2.

Phase Transition and Elastic Properties of Zinc Sulfide Under High Pressure from First Principles Calculations

2011 ◽  
Vol 66 (10-11) ◽  
pp. 656-660
Author(s):  
Dai Wei ◽  
Song Jin-Fan ◽  
Wang Ping ◽  
Lu Cheng ◽  
Lu Zhi-Wen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Zinc Sulfide ◽  
Elastic Properties ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Structural Phase ◽  
Functional Theory ◽  
The Density Functional Theory

A theoretical investigation on structural and elastic properties of zinc sulfide semiconductor under high pressure is performed by employing the first-principles method based on the density functional theory. The calculated results show that the transition pressure Pt for the structural phase transition from the B3 structure to the B1 structure is 17:04 GPa. The calculated values are generally speaking in good agreement with experiments and with similar theoretical calculations.

Dynamic Order-Disorder Transition in the S = ½ Kagome Antiferromagnets Barlowite and Claringbullite

2018 ◽  
Author(s):  
Alyssa Henderson ◽  
Lianyang Dong ◽  
Sananda Biswas ◽  
Hannah Revell ◽  
Yan Xin ◽  
...  
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
Density Functional ◽  
Structural Phase ◽  
Density Functional Theory Calculations ◽  
Temperature Dependent ◽  
Orthorhombic Space Group ◽  
Functional Theory ◽  
Dynamic Disorder ◽  
Disorder Type

The nature of the structural phase transition in the quantum magnets barlowite, Cu4(OH)6FBr, and claringbullite, Cu4(OH)6FCl was investigated. These materials consist of parallel-stacked Cu2+ kagome layers, separated by planes that contain Cu2+ cations and halide anions. The structural transition is of an order-disorder type, where at ambient temperature the interlayer Cu2+ ions are disordered over three equivalent positions. In barlowite, the dynamic disorder becomes static as the temperature is decreased, resulting in a lowering of the overall symmetry from hexagonal P63/mmc to orthorhombic. The dynamic disorder in claringbullite persists to lower temperatures, with a transition to orthorhombic space group Pnma observed in some samples. Ab initio density functional theory calculations explain this temperature-dependent structural phase transition and provide additional insights regarding the differences between these two materials.

Dynamic Order-Disorder Transition in the S = ½ Kagome Antiferromagnets Barlowite and Claringbullite

2018 ◽  
Author(s):  
Alyssa Henderson ◽  
Lianyang Dong ◽  
Sananda Biswas ◽  
Hannah Revell ◽  
Yan Xin ◽  
...  
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
Density Functional ◽  
Structural Phase ◽  
Density Functional Theory Calculations ◽  
Temperature Dependent ◽  
Orthorhombic Space Group ◽  
Functional Theory ◽  
Dynamic Disorder ◽  
Disorder Type

The nature of the structural phase transition in the quantum magnets barlowite, Cu4(OH)6FBr, and claringbullite, Cu4(OH)6FCl was investigated. These materials consist of parallel-stacked Cu2+ kagome layers, separated by planes that contain Cu2+ cations and halide anions. The structural transition is of an order-disorder type, where at ambient temperature the interlayer Cu2+ ions are disordered over three equivalent positions. In barlowite, the dynamic disorder becomes static as the temperature is decreased, resulting in a lowering of the overall symmetry from hexagonal P63/mmc to orthorhombic. The dynamic disorder in claringbullite persists to lower temperatures, with a transition to orthorhombic space group Pnma observed in some samples. Ab initio density functional theory calculations explain this temperature-dependent structural phase transition and provide additional insights regarding the differences between these two materials.

Phase transition, electronic and optical properties of NaCl under pressure

2014 ◽  
Vol 28 (08) ◽  
pp. 1450062 ◽  
Author(s):  
Naeemullah ◽  
G. Murtaza ◽  
R. Khenata ◽  
Z. A. Alahmed ◽  
A. H. Reshak
Keyword(s):  
Phase Transition ◽  
Optical Properties ◽  
Density Functional ◽  
Pressure Effect ◽  
Structural Phase ◽  
Wide Bandgap ◽  
First Principle ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Optoelectronic Properties

In this paper, we have carried out a theoretical investigation on the structural and optoelectronic properties of NaCl under pressure effect via first principle calculations within the density functional theory. The structural phase transition from NaCl(B1) to CsCl(B2) -type structures is determined. The compound has a very wide bandgap in both phases. Optical properties including the absorption coefficient, optical conductivity and frequency dependent reflectivity are explained to characterize the optical nature of NaCl up to pressure of 134 GPa.

Structural phase transition, electronic, elastic, and vibrational properties of LiAl intermetallic compound: insights from first-principles calculations

2017 ◽  
Vol 95 (8) ◽  
pp. 691-698
Author(s):  
Y. Mogulkoc ◽  
Y.O. Ciftci ◽  
G. Surucu
Keyword(s):  
Phase Transition ◽  
Density Of States ◽  
Structural Phase Transition ◽  
First Principles ◽  
Density Functional ◽  
Structural Phase ◽  
Type Structure ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Electronic Band

Using the first-principles calculations based on density functional theory (DFT), the structural, elastic, electronic, and vibrational properties of LiAl have been explored within the generalized gradient approximation (GGA) using the Vienna ab initio simulation package (VASP). The results demonstrate that LiAl compound is stable in the NaTl-type structure (B32) at ambient pressure, which is in good agreement with the experimental results and there is a structural phase transition from NaTl-type structure (B32) to CsCl-type structure (B2) at around 22.2 GPa pressure value. The pressure effects on the elastic properties have been discussed and the elastic property calculation indicates that the elastic instability could provide a phase transition driving force according to the variations relation of the elastic constant versus pressure. To gain further information about this, we also have investigated the other elastic parameters (i.e., Zener anisotropy factor, Poisson’s ratio, Young’s modulus, and isotropic shear modulus). The electronic band structure, total and partial density of states, phonon dispersion curves, and one-phonon density of states of B2 and B32 phases are also presented with results.

First-Principle Study on the Structural Phase Transition, and Electronic Structures of Cobalt under Pressure

2015 ◽  
Vol 729 ◽  
pp. 15-20
Author(s):  
Hong Bo Zhu ◽  
Dun Qiang Tan ◽  
Zhi Huang Xiong
Keyword(s):  
Phase Transition ◽  
Electronic Structures ◽  
Density Functional ◽  
Structural Parameters ◽  
Structural Phase ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Calculated Equilibrium ◽  
Theoretical Results ◽  
Good Agreement

The structural phase transitions and electronic structures of Co are investigated by using the first-principles calculation based on density-functional theory (DFT). Our calculated equilibrium structural parameters of Co are in good agreement with the available experimental data and other theoretical results. The calculated phase transition hcp-Co → fcc-Co at ca. 125.25 GPa. The magnetic moment of hcp-Co and fcc-Co drops to zero at 155 GPa and 77 GPa, respectively.

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