Anisotropic thermal expansion of SnSe from first-principles calculations based on Grüneisen's theory

2017 ◽  
Vol 19 (23) ◽  
pp. 15187-15193 ◽  
Author(s):  
Gang Liu ◽  
Jian Zhou ◽  
Hui Wang
Keyword(s):  
Thermal Expansion ◽  
First Principles ◽  
Negative Thermal Expansion ◽  
First Principles Calculations ◽  
Anisotropic Thermal Expansion

The thermal expansion of SnSe is calculated by first-principles calculations and negative thermal expansion is found along thecdirection.

scholarly journals Origin of the Giant Negative Thermal Expansion inMn3(Cu0.5Ge0.5)N

2012 ◽  
Vol 2012 ◽  
pp. 1-7 ◽  
Author(s):  
B. Y. Qu ◽  
H. Y. He ◽  
B. C. Pan
Keyword(s):  
Phase Transition ◽  
Thermal Expansion ◽  
Magnetic Phase Transition ◽  
First Principles ◽  
Magnetic Phase ◽  
Lattice Vibration ◽  
Negative Thermal Expansion ◽  
First Principles Calculations ◽  
Temperature Dependent ◽  
Thermal Expansion Property

The giant negative thermal expansion in the Ge-doped antiperovskite Mn3CuN compound is theoretically studied by using the first principles calculations. We propose that such a negative thermal expansion property is essentially attributed to the magnetic phase transition, rather than to the lattice vibration of the Ge-doped compound. Furthermore, we found that the doped Ge atoms in the compound significantly enhance the antiferromagnetic couplings between the nearest neighboring Mn ions, which effectively stabilizes the magnetic ground states. In addition, the nature of the temperature-dependent changes in the volume of the Ge-doped compound was revealed.

scholarly journals Negative thermal expansion and electronic structure variation of chalcopyrite type LiGaTe2

RSC Advances ◽  
2018 ◽  
Vol 8 (18) ◽  
pp. 9946-9955 ◽  
Author(s):  
V. V. Atuchin ◽  
Fei Liang ◽  
S. Grazhdannikov ◽  
L. I. Isaenko ◽  
P. G. Krinitsin ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
Electronic Structure ◽  
Diffraction Analysis ◽  
First Principles ◽  
Cell Parameter ◽  
Negative Thermal Expansion ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
Structure Variation ◽  
X Ray

The LiGaTe2 crystals were grown by the Bridgman–Stockbarger technique and the cell parameter dependence on temperature in the range of 303–563 K was evaluated by the X-ray diffraction analysis and first principles calculations.

scholarly journals Soft modes and negative thermal expansion inZn(CN)2from Raman spectroscopy and first-principles calculations

2007 ◽  
Vol 76 (5) ◽  
Author(s):  
T. R. Ravindran ◽  
A. K. Arora ◽  
Sharat Chandra ◽  
M. C. Valsakumar ◽  
N. V. Chandra Shekar
Keyword(s):  
Raman Spectroscopy ◽  
Thermal Expansion ◽  
First Principles ◽  
Negative Thermal Expansion ◽  
First Principles Calculations ◽  
Soft Modes

scholarly journals First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr2(WO4)(PO4)2

ACS Omega ◽  
2018 ◽  
Vol 3 (11) ◽  
pp. 15780-15788 ◽  
Author(s):  
Philippe F. Weck ◽  
Eunja Kim ◽  
Margaret E. Gordon ◽  
Jeffery A. Greathouse ◽  
Rémi Dingreville ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
First Principles ◽  
Negative Thermal Expansion ◽  
Thermodynamic Calculations

Local Vibrational Mechanism for Negative Thermal Expansion: A Combined Neutron Scattering and First-Principles Study

2010 ◽  
Vol 122 (3) ◽  
pp. 595-598 ◽  
Author(s):  
Vanessa K. Peterson ◽  
Gordon J. Kearley ◽  
Yue Wu ◽  
Anibal Javier Ramirez-Cuesta ◽  
Ewout Kemner ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
Neutron Scattering ◽  
First Principles ◽  
Negative Thermal Expansion ◽  
First Principles Study

First-principles study on negative thermal expansion of PbTiO3

2013 ◽  
Vol 103 (22) ◽  
pp. 221901 ◽  
Author(s):  
Fangfang Wang ◽  
Ying Xie ◽  
Jun Chen ◽  
Honggang Fu ◽  
Xianran Xing
Keyword(s):  
Thermal Expansion ◽  
First Principles ◽  
Negative Thermal Expansion ◽  
First Principles Study

First-principles study of negative thermal expansion mechanism in A-site-ordered perovskite SrCu3Fe4O12

RSC Advances ◽  
2015 ◽  
Vol 5 (3) ◽  
pp. 1801-1807 ◽  
Author(s):  
Hongping Li ◽  
Shuai Liu ◽  
Lin Chen ◽  
Jiandong Zhao ◽  
Beibei Chen ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Thermal Expansion ◽  
First Principles ◽  
Negative Thermal Expansion ◽  
First Principles Study ◽  
Electrical And Magnetic Properties ◽  
Expansion Mechanism ◽  
A Site

We investigate electrical and magnetic properties of an A-site-ordered perovskite SrCu3Fe4O12 and clarify its negative thermal expansion mechanism.

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