First principle calculations of the stability of nickel phosphides at high pressures

AbstractUsing First-principle calculations, we have studied the structural, electronic and elastic properties of M2TlC, with M = Ti, Zr and Hf. Geometrical optimization of the unit cell is in good agreement with the available experimental data. The effect of high pressures, up to 20 GPa, on the lattice constants shows that the contractions are higher along the c-axis than along the a axis. We have observed a quadratic dependence of the lattice parameters versus the applied pressure. The band structures show that all three materials are electrical conductors. The analysis of the site and momentum projected densities shows that bonding is due to M d-C p and M d-Tl p hybridizations. The M d-C p bonds are lower in energy and stiffer than M d-Tl p bonds. The elastic constants are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young’s modulus and Poisson’s ratio for ideal polycrystalline M2TlC aggregates. We estimated the Debye temperature of M2TlC from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of Ti2TlC, Zr2TlC, and Hf2TlC compounds that requires experimental confirmation.

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Strain-Tuned Nodal Ring in Two-Dimensional Zn3C6S6 Monolayers

Journal of Nanomaterials ◽

10.1155/2020/1378163 ◽

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.

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Revealing the stability, elastic properties and electronic structures of Pd-V intermetallics via first principle calculations

AIP Advances ◽

10.1063/1.5051070 ◽

2018 ◽

Vol 8 (10) ◽

pp. 105132

Author(s):

YunXuan Zhou ◽

Pei Yan ◽

XiaoYu Chong ◽

Jing Feng

Keyword(s):

Elastic Properties ◽

Electronic Structures ◽

First Principle ◽

First Principle Calculations ◽

The Stability

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

Modern Physics Letters B ◽

10.1142/s0217984920501602 ◽

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.

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First-principle calculations of thermodynamic properties of ZrC and ZrN at high pressures and high temperatures

Physica B Condensed Matter ◽

10.1016/j.physb.2012.10.035 ◽

2013 ◽

Vol 410 ◽

pp. 57-62 ◽

Cited By ~ 11

Author(s):

Arash Abdollahi

Keyword(s):

Thermodynamic Properties ◽

High Temperatures ◽

High Pressures ◽

First Principle ◽

First Principle Calculations

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

10.21203/rs.3.rs-567484/v1 ◽

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.

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Атомная структура и энергия когезии кластеров ZnSe и CdSe

Физика твердого тела ◽

10.21883/ftt.2019.04.47431.331 ◽

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.

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