First-principles calculations of the high-pressure behavior, electronic, magnetic, and elastic properties of praseodymium pnictides: PrX (X= P, As and Bi)

Author(s):  
T. Ghellab ◽  
H. Baaziz ◽  
Z. Charifi ◽  
H. Latelli ◽  
Mais Jamil A. Ahmad ◽  
...  
2012 ◽  
Vol 95 (9) ◽  
pp. 2972-2978 ◽  
Author(s):  
Juhyuk Moon ◽  
Seyoon Yoon ◽  
Renata M. Wentzcovitch ◽  
Simon M. Clark ◽  
Paulo J.M. Monteiro

2019 ◽  
Vol 57 (5) ◽  
pp. 499-508
Author(s):  
K. D. Litasov ◽  
T. M. Inerbaev ◽  
F. U. Abuova ◽  
A. D. Chanyshev ◽  
A. K. Dauletbekova ◽  
...  

2018 ◽  
Vol 5 (7) ◽  
pp. 172247
Author(s):  
Bin Wang ◽  
Benyuan Ma ◽  
Wei Song ◽  
Zhe Fu ◽  
Zhansheng Lu

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.


2016 ◽  
Vol 45 (10) ◽  
pp. 4303-4308 ◽  
Author(s):  
Guoqiang Feng ◽  
Xingxing Jiang ◽  
Wenjuan Wei ◽  
Pifu Gong ◽  
Lei Kang ◽  
...  

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.


2021 ◽  
Vol 52 (1) ◽  
Author(s):  
Haodong Zhu ◽  
Hongcan Chen ◽  
Hanming Zhu ◽  
Shuduan Deng ◽  
Kaimeng Xu ◽  
...  

2007 ◽  
Vol 76 (9) ◽  
Author(s):  
A. S. Mikhaylushkin ◽  
S. I. Simak ◽  
B. Johansson ◽  
U. Häussermann

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