Electronic and elastic properties of Sr2RuO4 with pressure effects by first principles calculation

2014 ◽  
Vol 441 ◽  
pp. 62-67 ◽  
Author(s):  
Xi-Ping Hao ◽  
Hong-Ling Cui ◽  
Zhen-Long Lv ◽  
Guang-Fu Ji
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Pressure Effects ◽  
First Principles Calculation

scholarly journals Anisotropic elastic properties of FexB (x = 1, 2, 3) under pressure. First-principles study

2016 ◽  
Vol 34 (3) ◽  
pp. 503-516 ◽  
Author(s):  
A. Gueddouh ◽  
B. Bentria ◽  
Y. Bourourou ◽  
S. Maabed
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Density Functional ◽  
Elastic Anisotropy ◽  
Poisson Ratio ◽  
Pressure Effects ◽  
Mechanical Anisotropy ◽  
First Principles Calculation ◽  
Young’S Moduli ◽  
Anisotropic Elastic

AbstractSpin-polarization (SP) and pressure effects have been used to better clarify and understand anisotropic elastic properties of Fe-B intermetallic compounds using the first-principles calculation with generalized gradient approximation (GGA) within the plane-wave pseudopotential density functional theory. Elastic properties, including bulk, shear and Young’s moduli as well as Poisson ratio were obtained by Voigt-Reuss-Hill approximation. All studied Fe-B compounds were mechanically stable. The brittle and ductile properties were discussed using bulk to shear moduli ratio (B/G) of the studied structures in the pressure range of 0 GPa to 90 GPa in order to predict the critical pressure of phase transition from ferromagnetic (FM) to nonmagnetic (NM) state. Mechanical anisotropy in both cases was discussed by calculating different anisotropic indexes and factors. We have plotted three-dimensional (3D) surfaces and planar contours of the bulk and Young’s moduli of FexB (x = 1, 2, 3) compounds for some crystallographic planes, (1 0 0), (0 1 0) and (0 0 1), to reveal their elastic anisotropy. On the basis of anisotropic elastic properties the easy and hard axes of magnetization for the three studied compounds were predicted.

First-principles study of electronic structure, chemical bonding and elastic properties for new superconductor CaFeAs2

2017 ◽  
Vol 31 (02) ◽  
pp. 1650263
Author(s):  
J. G. Yan ◽  
Z. J. Chen ◽  
G. B. Xu ◽  
Z. Kuang ◽  
T. H. Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
Density Of States ◽  
First Principles ◽  
Elastic Anisotropy ◽  
First Principles Calculation ◽  
Hard Material ◽  
Dirac Cone ◽  
First Time ◽  
New Superconductor

Using first-principles calculation we investigated the structural, electronic and elastic properties of paramagnetic CaFeAs2. Our results indicated that the density of states (DOS) was dominated predominantly by Fe-3[Formula: see text] states at Fermi levels, and stronger hybridization exists between As1 and As1 atoms. Three hole pockets are formed at [Formula: see text] and Z points, and two electronic pockets are formed at A and E points. The Dirac cone-like bands appear near B and D points. For the first time we calculated the elastic properties and found that CaFeAs2 is a mechanically stable and moderately hard material, it has elastic anisotropy and brittleness, which agrees well with the bonding picture and the calculation of Debye temperature ([Formula: see text]).

scholarly journals Strain Conditions for the Inverse Heusler Type Fully Compensated Spin-Gapless Semiconductor Ti2MnAl: A First-Principles Study

Materials ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2091 ◽  
Author(s):  
Tie Yang ◽  
Liyu Hao ◽  
Rabah Khenata ◽  
Xiaotian Wang
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Debye Model ◽  
Pressure Effects ◽  
First Principles Calculation ◽  
Strain Condition ◽  
Functional Theory ◽  
Future Work

In this work, we systematically studied the structural, electronic, magnetic, mechanical and thermodynamic properties of the fully compensated spin-gapless inverse Heusler Ti2MnAl compound under pressure strain condition by applying the first-principles calculation based on density functional theory and the quasi-harmonic Debye model. The obtained structural, electronic and magnetic behaviors without pressure are well consistent with previous studies. It is found that the spin-gapless characteristic is destroyed at 20 GPa and then restored with further increase in pressure. While, the fully compensated ferromagnetism shows a better resistance against the pressure up to 30 GPa and then becomes to non-magnetism at higher pressure. Tetragonal distortion has also been investigated and it is found the spin-gapless property is only destroyed when c/a is less than 1 at 95% volume. Three independent elastic constants and various moduli have been calculated and they all show increasing tendency with pressure increase. Additionally, the pressure effects on the thermodynamic properties under different temperature have been studied, including the normalized volume, thermal expansion coefficient, heat capacity at constant volume, Grüneisen constant and Debye temperature. Overall, this theoretical study presents a detailed analysis of the physical properties’ variation under strain condition from different aspects on Ti2MnAl and, thus, can provide a helpful reference for the future work and even inspire some new studies and lead to some insight on the application of this material.

scholarly journals The Electronic and Elastic Properties of Si Atom Doping in TiN: A First-Principles Calculation

Coatings ◽  
2017 ◽  
Vol 8 (1) ◽  
pp. 4
Author(s):  
Yuan Ren ◽  
Xiangbao Gao ◽  
Chao Zhang ◽  
Xuejie Liu ◽  
Shiyang Sun
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
First Principles Calculation

Pressure effects on mechanical and electronic properties of metallic C14 by first-principles calculation

2019 ◽  
Vol 33 (18) ◽  
pp. 1950193
Author(s):  
Yingjiao Zhou ◽  
Qun Wei ◽  
Bing Wei ◽  
Ruike Yang ◽  
Ke Cheng ◽  
...  
Keyword(s):  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Pressure Range ◽  
Phonon Dispersion ◽  
Elastic Anisotropy ◽  
Acoustic Velocity ◽  
Pressure Effects ◽  
First Principles Calculation ◽  
First Principles Calculations

The elastic constants and phonon dispersion of metallic C[Formula: see text] are calculated by first-principles calculations. The results show that the metallic C[Formula: see text] is mechanically and dynamically stable under high pressure. The variations of G/B ratio, Poisson’s ratio, elastic anisotropy, acoustic velocity and Debye temperature at the pressure range from 0 GPa to 100 GPa are analyzed. The results reveal that by adjusting the pressures the elastic anisotropy and thermodynamic properties could be improved for better applicability.

Electronic and elastic properties of BaLiF3with pressure effects: First-principles study

2016 ◽  
Vol 253 (9) ◽  
pp. 1788-1794 ◽  
Author(s):  
Zhen-Long Lv ◽  
Hong-Ling Cui ◽  
Hui Wang ◽  
Xiao-Hong Li ◽  
Guang-Fu Ji
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Pressure Effects ◽  
First Principles Study

scholarly journals Effect of H on elastic properties of Mg2Si by the first principles calculation

2019 ◽  
Vol 68 (17) ◽  
pp. 177102
Author(s):  
Zheng-Hong Fu ◽  
Ting Li ◽  
Mei-Le Shan ◽  
Kang Guo ◽  
Guo-Qing Gou
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
First Principles Calculation
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