scholarly journals Elastic properties of CdTe1–xSex(x = 1/16) solid solution: First principles study

2020 ◽  
Vol 23 (04) ◽  
pp. 355-360
Author(s):  
H.A. Ilchuk ◽  
◽  
D.V. Korbutyak ◽  
A.I. Kashuba ◽  
B. Andriyevsky ◽  
...  
Keyword(s):  
Solid Solution ◽  
Elastic Properties ◽  
Density Functional ◽  
Poisson Ratio ◽  
Young Modulus ◽  
Density Functional Theory Calculations ◽  
Binary Compound ◽  
Cubic Phase ◽  
Functional Theory ◽  
The Density Functional Theory

Elastic properties of the CdTe1–xSex (x = 1/16) solid solution in the framework of the density functional theory calculations have been investigated. The structure of the sample has been constructed using that of the original binary compound CdTe, which crystallizes in the cubic phase. The Young modulus, shear modulus, bulk modulus and Poisson ratio have been calculated theoretically. On the results for elastic coefficients, value of acoustic velocity and Debye temperature have been obtained. The obtained values are in good agreement with experimental data.

Study of Elastic Properies of Ti3Al Intermetallic Compound Using the Ab Initio Calculation

2014 ◽  
Vol 805 ◽  
pp. 690-693
Author(s):  
Carlos Alberto Soufen ◽  
Marcelo Capella de Campos ◽  
Carlos Alberto Fonzar Pintão ◽  
Momotaro Imaizumi
Keyword(s):  
Intermetallic Compound ◽  
Elastic Properties ◽  
Density Functional ◽  
Minimum Energy ◽  
Young Modulus ◽  
Lattice Parameter ◽  
Full Potential ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Equilibrium Lattice Parameter

The elastic properties of a Ti3Al intermetallic compound were studied using full potential (FP LAPW ) with the APW+lo method. The FP-LAPW is among the most accurate band structure calculations currently available and is based on the density functional theory with general gradient approximation for the exchange and correlation potential. This method provides the structural properties of the ground state as bulk modulus, equilibrium lattice parameter, and equilibrium minimum energy, and the elastic properties as shear modulus, young modulus, Zener coefficient (anisotropy), and Poisson coefficient. The calculated elastic properties are coherent with the elastic properties of the material.

scholarly journals Electronic structure and elastic properties of Cd16Se15Te solid state solution: first principles study

2021 ◽  
Vol 24 (2) ◽  
pp. 23702
Author(s):  
A. I. Kashuba ◽  
B. Andriyevsky ◽  
H. A. Ilchuk ◽  
R. Yu. Petrus ◽  
T. S. Malyi ◽  
...  
Keyword(s):  
Solid State ◽  
Band Structure ◽  
Elastic Properties ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Poisson Ratio ◽  
Young Modulus ◽  
State Solution ◽  
Cubic Phase ◽  
Electronic Band

The electronic band structure and elastic properties of the Cd16Se15Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the original binary compound CdSe, which crystallizes in the cubic phase. Based on the electronic band structure, the effective mass of electron, heavy hole, light hole, spin-orbit effective masses and reduced mass in G point are calculated. In addition, the exciton binding energy, refractive index and high-frequency dielectric constant are calculated. The Young modulus, shear modulus, bulk modulus and Poisson ratio are calculated theoretically. Based on the results of elastic coefficients, the value of acoustic velocity and Debye temperature is obtained.

scholarly journals EOS parameters and elastic properties of cubic rock-salt BP

2019 ◽  
Vol 7 (1) ◽  
pp. 7
Author(s):  
Salah DAOUD
Keyword(s):  
Elastic Properties ◽  
Density Functional ◽  
Young Modulus ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Boron Phosphide ◽  
Density Functional Perturbation Theory ◽  
The Density Functional Theory ◽  
Aggregate Material ◽  
Good Agreement

The present work aims to study the equation of state (EOS) under compression up to 100 GPa, and the elastic properties of cubic rocksalt Boron phosphide (BP) material. The EOS parameters and the elastic constants of our material of interest were predicted using plane wave-pseudopotential (PW-PP) approach in the framework of the density functional theory (DFT) and the density functional perturbation theory (DFPT) with the generalized gradient approximation (GGA) for the exchange-correlation functional. The Young modulus, the Poisson's ratio, the sound velocity, the Debye temperature and the melting temperature of the aggregate material were also presented. The results obtained are in general in good agreement compared to other data of the literature.

scholarly journals Synthesis, Mass Spectroscopy Detection, and Density Functional Theory Investigations of the Gd Endohedral Complexes of C82 Fullerenols

Computation ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 58
Author(s):  
Anastasia A. Shakirova ◽  
Felix N. Tomilin ◽  
Vladimir A. Pomogaev ◽  
Natalia G. Vnukova ◽  
Grigory N. Churilov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Mass Spectrometry Analysis ◽  
Structure And Properties ◽  
Functional Theory ◽  
Endohedral Complexes ◽  
Spectrometry Analysis ◽  
The Density Functional Theory ◽  
Atomic And Electronic Structure

Gd endohedral complexes of C82 fullerenols were synthesized and mass spectrometry analysis of their composition was carried out. It was established that the synthesis yields a series of fullerenols Gd@C82Ox(OH)y (x = 0, 3; y = 8, 16, 24, 36, 44). The atomic and electronic structure and properties of the synthesized fullerenols were investigated using the density functional theory calculations. It was shown that the presence of endohedral gadolinium increases the reactivity of fullerenols. It is proposed that the high-spin endohedral fullerenols are promising candidates for application in magnetic resonance imaging.

Theoretical study of SnS2 encapsulated in Graphene as a promising anode material for K−ion batteries

2021 ◽  
Author(s):  
Xuxin Kang ◽  
Wei Xu ◽  
Xiangmei Duan
Keyword(s):  
Anode Material ◽  
Density Functional ◽  
Open Circuit Voltage ◽  
Electronic Conductivity ◽  
Density Functional Theory Calculations ◽  
Rechargeable Batteries ◽  
Open Circuit ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Low K

Abstract Rechargeable batteries with superior electronic conductivity, large capacity, low diffusion barriers and moderate open circuit voltage have attracted amount attention. Due to abundant resources and safety, as well as the high voltage and energy density, potassium ion batteries (KIBs) could be an ideal alternative to next−generation of rechargeable batteries. Based on the density functional theory calculations, we find that the SnS2 monolayer expands greatly during the potassiumization, which limits its practical application. The construction of graphene/SnS2/graphene (G/SnS2/G) heterojunction effectively prevents SnS2 sheet from deformation, and enhances the electronic conductivity. Moreover, the G/SnS2/G has not only a high theoretical special capacity of 680 mAh/g, but an ultra−low K diffusion barrier (0.08 eV) and an average open circuit voltage (0.22 V). Our results predict that the G/SnS2/G heterostructure could be used as a promising anode material for KIBs.

scholarly journals Large Uniaxial Magnetic Anisotropy of Hexagonal Fe-Hf-Sb Alloys

Crystals ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 430
Author(s):  
Lukas Kyvala ◽  
Maxim Tchaplianka ◽  
Alexander Shick ◽  
Sergii Khmelevskyi ◽  
Dominik Legut
Keyword(s):  
Density Functional Theory ◽  
Magnetic Anisotropy ◽  
Permanent Magnet ◽  
Chemical Control ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Magnetization Direction ◽  
Functional Theory ◽  
Uniaxial Magnetic Anisotropy ◽  
The Density Functional Theory

We theoretically investigate the electronic and magnetic structure of Fe 2 Hf. The density functional theory calculations are shown to produce the negative, easy-plane, magnetic anisotropy in the hexagonal Fe 2 Hf. Antimony substitution suppresses the planar magnetization direction and favors the uniaxial magnetic anisotropy, in agreement with experimental observations. Our study suggests the possibility of the chemical control of the magnetic anisotropy in Fe 2 Hf by Sb substitution, and illustrates the potential of (Fe,Sb) 2 + x Hf 1 − x Laves phase alloys for the permanent magnet applications.

Graphene-Based Sensors for Monitoring Strain

2013 ◽  
Vol 3 (1) ◽  
pp. 74-83
Author(s):  
M. Mirnezhad ◽  
R. Ansari ◽  
H. Rouhi ◽  
M. Faghihnasiri
Keyword(s):  
Fermi Level ◽  
Band Gap ◽  
Strain Distribution ◽  
Density Functional ◽  
Tight Binding ◽  
Density Functional Theory Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Gap Opening

The application of graphene as a nanosensor in measuring strain through its band structure around the Fermi level is investigated in this paper. The mechanical properties of graphene as well as its electronic structure are determined by using the density functional theory calculations within the framework of generalized gradient approximation. In the case of electronic properties, the simulations are applied for symmetrical and asymmetrical strain distributions in elastic range; also the tight-binding approach is implemented to verify the results. It is indicated that the energy band gap does not change with the symmetrical strain distribution but depend on the asymmetric strain distribution, increasing strain leads to band gap opening around the Fermi level.

An unusual CC⋯CO interaction in (Z)-3-[(4-halogenphenyl)amino]-2-cyanoprop-2-enoates

2016 ◽  
Vol 40 (1) ◽  
pp. 85-88 ◽  
Author(s):  
Zhenfeng Zhang ◽  
Nana Ma ◽  
Xiaopeng Xuan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
The Density Functional Theory

An unusual CC⋯CO interaction has been discovered in (Z)-3-[(4-halogenphenyl)amino]-2-cyanoprop-2-enoates and rationalized by the density functional theory calculations.

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