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.

Mechanism of negative thermal expansion in LaC2 from first-principles prediction

2015 ◽  
Vol 379 (1-2) ◽  
pp. 54-59 ◽  
Author(s):  
Yaming Liu ◽  
Yu Jia ◽  
Qiang Sun ◽  
Erjun Liang
Keyword(s):  
Thermal Expansion ◽  
First Principles ◽  
Negative Thermal Expansion

First-principles investigation of negative thermal expansion in II-VI semiconductors

2014 ◽  
Vol 148 (1-2) ◽  
pp. 214-222 ◽  
Author(s):  
Lei Wang ◽  
Peng-Fei Yuan ◽  
Fei Wang ◽  
Qiang Sun ◽  
Zheng-Xiao Guo ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
First Principles ◽  
Negative Thermal Expansion

The mechanism of the area negative thermal expansion in KBe2BO3F2family crystals: A first-principles study

2016 ◽  
Vol 119 (5) ◽  
pp. 055901 ◽  
Author(s):  
Xingxing Jiang ◽  
Maxim S. Molokeev ◽  
Wei Li ◽  
Shaofan Wu ◽  
Zheshuai Lin ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
First Principles ◽  
Negative Thermal Expansion ◽  
First Principles Study

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.

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