The stability of Cu clusters and their adsorption for CH4 and CH3 by first principle calculations

2018 ◽  
Vol 149 (20) ◽  
pp. 204310 ◽  
Author(s):  
X. W. He ◽  
H. Li ◽  
H. N. Du ◽  
J. Wang ◽  
H. X. Zhang ◽  
...  
Keyword(s):  
First Principle ◽  
First Principle Calculations ◽  
The Stability

scholarly journals Strain-Tuned Nodal Ring in Two-Dimensional Zn3C6S6 Monolayers

2020 ◽  
Vol 2020 ◽  
pp. 1-6
Author(s):  
Jia-Qi Zong ◽  
Wei-Xiao Ji ◽  
Chang-Wen Zhang ◽  
Ping Li ◽  
Pei-Ji Wang
Keyword(s):  
Compressive Strain ◽  
First Principle ◽  
Two Dimensional ◽  
First Principle Calculations ◽  
Potential Applications ◽  
Electron Orbit ◽  
Density Map ◽  
The Stability ◽  
Partial Charge Density ◽  
Ring Material

The nodal ring material has recently attracted wide attention due to its singular properties and potential applications in spintronics. Here, two-dimensional Zn3C6S6 is calculated and discussed by using first-principle calculations. We found that two-dimensional Zn3C6S6 can generate a nodal ring at 10% compressive strain, and the existence of the ring is proved by a partial charge density map. And as the compressive strain increases, the nodal ring does not disappear. At the same time, the stability of the electron-orbit coupling to the nodal ring is applied. Our findings indicate that the two-dimensional Zn3C6S6 is promising in new electronic and spintronic applications.

Effect of Li interstitials on magnetic properties of V-doped LiZnAs

2020 ◽  
Vol 34 (15) ◽  
pp. 2050160
Author(s):  
Manfu Wang ◽  
Hualong Tao ◽  
Yao Liang ◽  
Yan Cui ◽  
Shimin Liu ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Ground State ◽  
Electronic Structures ◽  
First Principle ◽  
First Principle Calculations ◽  
The Stability

First-principle calculations were performed to study electronic structures and magnetic properties of V-doped LiZnAs, as well as the effect of Li interstitial. The results showed that the magnetism origin of V-doped LiZnAs could be explained by [Formula: see text]–[Formula: see text] hybridization and the ferromagnetic (FM) state of the system was the ground state. The introduction of Li interstitials increased the distance between V and As atoms, which impaired the hybridization of V-[Formula: see text] and As-[Formula: see text]. As a result, the magnetic moment of V atom increased but the stability of FM coupling between V impurities was weakened.

The Stability, Structural, Electronic, and Optical Properties of Hydrogenated Silicene Under Hydrostatic Pressures: A First-principle Study

2021 ◽  
Author(s):  
V Kumar ◽  
R Santosh
Keyword(s):  
Optical Properties ◽  
Binding Energy ◽  
Optical Parameters ◽  
First Principle ◽  
Plasmon Energy ◽  
Electronic And Optical Properties ◽  
First Principle Calculations ◽  
The Stability ◽  
First Time ◽  
Good Agreement

Abstract The structural, electronic, and optical properties of hydrogenated silicene have been studied under different hydrostatic pressures using first-principle calculations. The binding energy and band structure have been calculated for Chair (C-) and Boat (B-) structures, which are having good stability at 0 GPa, 3 GPa, 6 GPa, 9 GPa, 12 GPa, 15 GPa, and 18 GPa hydrostatic pressures. Stability has been verified using binding energy and phonon calculations. The C- and B- structures have become metallic and unstable at 21 GPa. The optical properties of B-configuration have been studied in the energy range of 0-20 eV. Five optical parameters such as conductivity threshold (σth), dielectric constant ε(0), refractive index n(0), birefringence Δn(0) and plasmon energy (ħωp) have been calculated for the first time under different hydrostatic pressures. The calculated values are in good agreement with the reported values at 0 GPa.

scholarly journals Атомная структура и энергия когезии кластеров ZnSe и CdSe

2019 ◽  
Vol 61 (4) ◽  
pp. 786
Author(s):  
Л.И. Овсянникова
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Energy Gap ◽  
First Principle ◽  
External Layer ◽  
Functional Theory ◽  
First Principle Calculations ◽  
The Stability ◽  
First Time ◽  
Gap Width

AbstractThe first-principle calculations of the atomic and electronic structures of fullerene-like Zn_ n Se_ n and Cd_ n Se_ n have been carried out for n = 12, 36, 48, and 60. A model of two-layer fullerene-like (ZnSe)_60 and (CdSe)_60 clusters with mixed sp ^2/ sp ^3 bonds has been built for the first time. Ab initio calculations are performed in terms of the electron density functional and the hybrid B3LYP functional theory. The stability and the energy gap width of the clusters are estimated in the dependence on the number of atoms in a cluster and its geometry. It is shown that the relaxation of 1.7–1.8-nm two-layer (ZnSe)_60 and (CdSe)_60 clusters with mixed sp ^2/ sp ^3 bonds is accompanied by splitting out of the external layer.

scholarly journals A First-Principle Study of Monolayer Transition Metal Carbon Trichalcogenides

2021 ◽  
Author(s):  
Muhammad Yar Khan ◽  
Yan Liu ◽  
Tao Wang ◽  
Hu Long ◽  
Miaogen Chen ◽  
...  
Keyword(s):  
Phonon Dispersion ◽  
Magnetic Ordering ◽  
Dimensional Structure ◽  
First Principle ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Half Metallic ◽  
First Principle Calculations ◽  
Potential Applications ◽  
External Strain

AbstractMonolayer MnCX3 metal–carbon trichalcogenides have been investigated by using the first-principle calculations. The compounds show half-metallic ferromagnetic characters. Our results reveal that their electronic and magnetic properties can be altered by applying uniaxial or biaxial strain. By tuning the strength of the external strain, the electronic bandgap and magnetic ordering of the compounds change and result in a phase transition from the half-metallic to the semiconducting phase. Furthermore, the vibrational and thermodynamic stability of the two-dimensional structure has been verified by calculating the phonon dispersion and molecular dynamics. Our study paves guidance for the potential applications of these two mono-layers in the future for spintronics and straintronics devices.

scholarly journals Quantitative Evaluations of Hydrogen Diffusivity in V-X (X = Cr, Al, Pd) Alloy Membranes Based on Hydrogen Chemical Potential

Membranes ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 67
Author(s):  
Asuka Suzuki ◽  
Hiroshi Yukawa
Keyword(s):  
Nearest Neighbor ◽  
Chemical Potential ◽  
Hydrogen Permeability ◽  
First Principle ◽  
Hydrogen Diffusivity ◽  
Hydrogen Atoms ◽  
First Principle Calculations ◽  
Blocking Effects ◽  
Pd Alloy ◽  
Quantitative Evaluations

Vanadium (V) has higher hydrogen permeability than Pd-based alloy membranes but exhibits poor resistance to hydrogen-induced embrittlement. The alloy elements are added to reduce hydrogen solubility and prevent hydrogen-induced embrittlement. To enhance hydrogen permeability, the alloy elements which improve hydrogen diffusivity in V are more suitable. In the present study, hydrogen diffusivity in V-Cr, V-Al, and V-Pd alloy membranes was investigated in view of the hydrogen chemical potential and compared with the previously reported results of V-Fe alloy membranes. The additions of Cr and Fe to V improved the mobility of hydrogen atoms. In contrast, those of Al and Pd decreased hydrogen diffusivity. The first principle calculations revealed that the hydrogen atoms cannot occupy the first-nearest neighbor T sites (T1 sites) of Al and Pd in the V crystal lattice. These blocking effects will be a dominant contributor to decreasing hydrogen diffusivity by the additions of Al and Pd. For V-based alloy membranes, Fe and Cr are more suitable alloy elements compared with Al and Pd in view of hydrogen diffusivity.

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