Theoretical study on the adduct of chlorine trifluoride oxide and boron trifluoride-molecular and crystal structures, vibrational spectrum, and thermodynamic properties

2011 ◽  
Vol 112 (5) ◽  
pp. 1291-1298 ◽  
Author(s):  
Hongchen Du ◽  
Guixiang Wang ◽  
Xuedong Gong ◽  
Heming Xiao
Keyword(s):  
Thermodynamic Properties ◽  
Vibrational Spectrum ◽  
Crystal Structures ◽  
Boron Trifluoride ◽  
Theoretical Study ◽  
Molecular And Crystal Structures

Molecular and crystal structures of adducts (Cp2YCl)2L (L = 2THF, DME, 1,4-dioxane)

2007 ◽  
Vol 62 (2) ◽  
pp. 109-111 ◽  
Author(s):  
A. I. Sizov ◽  
T. M. Zvukova ◽  
Z. A. Starikova ◽  
B. M. Bulychev
Keyword(s):  
Crystal Structures ◽  
Molecular And Crystal Structures

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.

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