Study of electronic and elastic properties of β-HgS under high pressure via first-principles calculations

2011 ◽  
Vol 8 (5) ◽  
pp. 1703-1707 ◽  
Author(s):  
Yang Xiao-Cui ◽  
Yang Jie ◽  
Zhang En-Jie ◽  
Gao Chun-Xiao
Keyword(s):  
High Pressure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Calculations

Elastic Properties of Tricalcium Aluminate from High-Pressure Experiments and First-Principles Calculations

2012 ◽  
Vol 95 (9) ◽  
pp. 2972-2978 ◽  
Author(s):  
Juhyuk Moon ◽  
Seyoon Yoon ◽  
Renata M. Wentzcovitch ◽  
Simon M. Clark ◽  
Paulo J.M. Monteiro
Keyword(s):  
High Pressure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Tricalcium Aluminate

High-Pressure Elastic Properties of Polycyclic Aromatic Hydrocarbons Obtained by First-Principles Calculations

2019 ◽  
Vol 57 (5) ◽  
pp. 499-508
Author(s):  
K. D. Litasov ◽  
T. M. Inerbaev ◽  
F. U. Abuova ◽  
A. D. Chanyshev ◽  
A. K. Dauletbekova ◽  
...  
Keyword(s):  
High Pressure ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Elastic Properties ◽  
Aromatic Hydrocarbons ◽  
First Principles ◽  
First Principles Calculations ◽  
Polycyclic Aromatic

scholarly journals First-principles calculations of structural, electronic, magnetic and elastic properties of Mo 2 FeB 2 under high pressure

2018 ◽  
Vol 5 (7) ◽  
pp. 172247
Author(s):  
Bin Wang ◽  
Benyuan Ma ◽  
Wei Song ◽  
Zhe Fu ◽  
Zhansheng Lu
Keyword(s):  
Heat Capacity ◽  
High Pressure ◽  
Elastic Properties ◽  
First Principles ◽  
Dynamic Properties ◽  
Magnetic Moments ◽  
Debye Model ◽  
Ferromagnetic Phase ◽  
First Principles Calculations ◽  
Anisotropy Index

The structural, electronic, magnetic and elastic properties of Mo 2 FeB 2 under high pressure have been investigated with first-principles calculations. Furthermore, the thermal dynamic properties of Mo 2 FeB 2 were also studied with the quasi-harmonic Debye model. The volume of Mo 2 FeB 2 decreases with the increase in pressure. Using the analysis of the density of the states, atom population and Mulliken overlap population, it is observed that as the pressure increases, the B–B bonds are strengthened and the B–Mo covalency decreases. Moreover, for all pressures, Mo 2 FeB 2 is detected in the anti-ferromagnetic phase and the magnetic moments decrease with the increase in pressure. The calculated bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal anisotropy index all increase with the increase in pressure. From thermal expansion coefficient analysis, it is found that Mo 2 FeB 2 shows good volume invariance under high pressure and temperature. The examination of the dependence of heat capacity on the temperature and pressure shows that heat capacity is more sensitive to temperature than to pressure.

High pressure behaviour and elastic properties of a dense inorganic–organic framework

2016 ◽  
Vol 45 (10) ◽  
pp. 4303-4308 ◽  
Author(s):  
Guoqiang Feng ◽  
Xingxing Jiang ◽  
Wenjuan Wei ◽  
Pifu Gong ◽  
Lei Kang ◽  
...  
Keyword(s):  
High Pressure ◽  
Elastic Properties ◽  
Powder Diffraction ◽  
First Principles ◽  
First Principles Calculations ◽  
Shear Moduli ◽  
X Ray ◽  
Young’S Moduli ◽  
Poisson's Ratios ◽  
Organic Framework

The hydrostatic behaviour of a cubic dense inorganic–organic framework [DABCOH22+][K(ClO4)3] has been systematically studied via high-pressure synchrotron X-ray powder diffraction. Further first principles calculations of full elastic tensors give full mapping of the Young's moduli, shear moduli and Poisson's ratios of this material.

First-Principles Calculations of the Structural and Elastic Properties of CH3NH3PbI3 Under High Pressure

2021 ◽  
Vol 52 (1) ◽  
Author(s):  
Haodong Zhu ◽  
Hongcan Chen ◽  
Hanming Zhu ◽  
Shuduan Deng ◽  
Kaimeng Xu ◽  
...  
Keyword(s):  
High Pressure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Calculations
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