scholarly journals Structural stability of single-layer PdSe2 with pentagonal puckered morphology and its nanotubes

2020 ◽  
Vol 22 (16) ◽  
pp. 8289-8295 ◽  
Author(s):  
Artem V. Kuklin ◽  
Hans Ågren ◽  
Pavel V. Avramov
Keyword(s):  
Structural Stability ◽  
2D Materials ◽  
Single Layer ◽  
First Principle ◽  
First Principle Calculations ◽  
Stability And Instability

Based on first-principle calculations, we demonstrate structural stability and instability of several recently proposed 2D materials with pentagonal morphology including the experimentally exfoliated single-layer PdSe2.

Solid Solutions of AB2C4 Defect Semiconductors

1988 ◽  
Vol 141 ◽  
Author(s):  
T.M. de Pascale ◽  
M. Marinelli ◽  
F. Meloni ◽  
G. Mula ◽  
M. Serra ◽  
...  
Keyword(s):  
Total Energy ◽  
Structural Stability ◽  
Solid Solutions ◽  
Spinel Structure ◽  
Theoretical Study ◽  
Stability Diagram ◽  
First Principle ◽  
Crystalline Phases ◽  
First Principle Calculations

AbstractAB2C4 defect semiconductors can be thought of as generalized zincblende compounds, in which the presence of two different cations and of vacant sites favours the formation of several crystalline phases. In this work we present a theoretical study of the structural stability of the ZnxCdl-xIn2S4 solid solutions. The end compounds crystallize in a layer (x = 1) and in a spinel structure (x = 0). Total energy first principle calculations have been performed for both phases and for various values of x. The theoretical structural stability diagram compares very well with experiment.

Lattice Vibration, Heat Capacity and Vibration Entropy of Single-Layer Hexagonal-BN

2013 ◽  
Vol 669 ◽  
pp. 138-143
Author(s):  
Man Zhao ◽  
Fei Ma ◽  
Hai Bing Zheng ◽  
Dong Yang ◽  
Ke Wei Xu
Keyword(s):  
Heat Capacity ◽  
Lattice Vibration ◽  
Single Layer ◽  
Vibration Modes ◽  
First Principle ◽  
Frequency Range ◽  
Phonon Modes ◽  
Hydrogen Atoms ◽  
First Principle Calculations ◽  
Narrow Frequency Range

Abstract. The phonon spectrum of zigzag h-BN nanoribbons with the edges passivated by hydrogen atoms under tensile strain along the axis direction were calculated by first-principle calculations. It is found that the uniaxial strain can lead to a narrow frequency range of lattice vibration modes. But it hardly affects the two highest frequency modes due to the vibration of B-H or N-H bonds. In particular, the strain usually promotes the softening of phonon modes. It means that more phonons should be activated at a given temperature. This may result in the changes of thermal properties, such as, heat capacity and vibration entropy.

Pressure effect on the hardness of diamond and W2B5: First-principle calculations

2017 ◽  
Vol 31 (12) ◽  
pp. 1750137 ◽  
Author(s):  
Shi-Quan Feng ◽  
Yang Yang ◽  
Jun-Yu Li ◽  
Xiao-Xu Jiang ◽  
Hai-Ning Li ◽  
...  
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Elastic Properties ◽  
Structural Stability ◽  
Pressure Effect ◽  
Empirical Method ◽  
First Principle ◽  
First Principle Calculations ◽  
Semi Empirical

In this paper, we employed first-principle calculations to investigate the elastic properties, electronic properties and hardness of diamond and hexagonal W2B5 compounds under high pressure. The elastic properties were carried out to discuss the structural stability and the bond components of diamond and hexagonal W2B5. The electronic properties were presented to analysis the change of the bond components for W2B5. In addition, the hardness of these two crystals under high pressure was calculated by a semi-empirical method considering the role of metallic components and the effect of pressure on the hardness of diamond and hexagonal W2B5 was discussed.

Improved Dreiding force field for single layer black phosphorus

2019 ◽  
Vol 21 (30) ◽  
pp. 16804-16817 ◽  
Author(s):  
Lijun Deng ◽  
Nian Zhou ◽  
Shan Tang ◽  
Ying Li
Keyword(s):  
Molecular Dynamics ◽  
Particle Swarm Optimization ◽  
Force Field ◽  
Particle Swarm Optimization Algorithm ◽  
Single Layer ◽  
Md Simulations ◽  
Black Phosphorus ◽  
First Principle ◽  
Swarm Optimization ◽  
First Principle Calculations

We present an improved Dreiding force field for single layer black phosphorus (SLBP) obtained by first-principle calculations in conjunction with the particle swarm optimization algorithm and molecular dynamics (MD) simulations.

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