First-Principles Study of Sc1−x Tix F3 (x  ≤ 0.375): Negative Thermal Expansion, Phase Transition, and Compressibility

2015 ◽  
Vol 98 (9) ◽  
pp. 2852-2857 ◽  
Author(s):  
Lei Wang ◽  
Cong Wang ◽  
Ying Sun ◽  
Sihao Deng ◽  
Kewen Shi ◽  
...  
Keyword(s):  
Phase Transition ◽  
Thermal Expansion ◽  
First Principles ◽  
Negative Thermal Expansion ◽  
Expansion Phase ◽  
First Principles Study

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.

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.

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

2009 ◽  
Vol 49 (3) ◽  
pp. 585-588 ◽  
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 of the negative thermal expansion of PbTiO3

2016 ◽  
Vol 124 ◽  
pp. 92-97 ◽  
Author(s):  
Yue-Chao Jiao ◽  
Meng Li ◽  
Bo-Yang Qu ◽  
Ming-Yi Wu ◽  
Niu Zhang ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
First Principles ◽  
Negative Thermal Expansion ◽  
First Principles Study
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