First-Principles Study of the High-Temperature Phase of Li2NH

2011 ◽  
Vol 115 (14) ◽  
pp. 7076-7080 ◽  
Author(s):  
Giacomo Miceli ◽  
Michele Ceriotti ◽  
Stefano Angioletti-Uberti ◽  
Marco Bernasconi ◽  
Michele Parrinello
Keyword(s):  
High Temperature ◽  
First Principles ◽  
High Temperature Phase ◽  
Temperature Phase ◽  
First Principles Study

Dopant position in Ti-doped high-temperature phase Ta2O5: First principles study

2007 ◽  
Vol 91 (9) ◽  
pp. 092909 ◽  
Author(s):  
R. Z. Zhang ◽  
C. L. Wang ◽  
J. C. Li ◽  
J. L. Zhang ◽  
K. Yang ◽  
...  
Keyword(s):  
High Temperature ◽  
First Principles ◽  
High Temperature Phase ◽  
Temperature Phase ◽  
First Principles Study

A first-principles scheme to phonons of high temperature phase: No imaginary modes for cubic SrTiO3

2010 ◽  
Vol 97 (16) ◽  
pp. 162907 ◽  
Author(s):  
Yi Wang ◽  
James E. Saal ◽  
Zhigang Mei ◽  
Pingping Wu ◽  
Jianjun Wang ◽  
...  
Keyword(s):  
High Temperature ◽  
First Principles ◽  
High Temperature Phase ◽  
Temperature Phase

scholarly journals Spin-phonon coupling and high-temperature phase transition in multiferroic material YMnO3

2015 ◽  
Vol 3 (44) ◽  
pp. 11717-11728 ◽  
Author(s):  
Mayanak Kumar Gupta ◽  
Ranjan Mittal ◽  
Mohamed Zbiri ◽  
Neetika Sharma ◽  
Stephane Rols ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Temperature ◽  
First Principles ◽  
High Temperature Phase ◽  
Multiferroic Material ◽  
Temperature Phase ◽  
Phonon Coupling ◽  
Phonon Spectra ◽  
Temperature Phase Transition

The comparison of the experimental and first-principles calculated phonon spectra highlights unambiguously a spin-phonon coupling in YMnO3.

Structural Study of TlH2PO4 and TlD2PO4 in the High Temperature Phase

1995 ◽  
Vol 5 (7) ◽  
pp. 763-769 ◽  
Author(s):  
S. Rios ◽  
W. Paulus ◽  
A. Cousson ◽  
M. Quilichini ◽  
G. Heger ◽  
...  
Keyword(s):  
High Temperature ◽  
Structural Study ◽  
High Temperature Phase ◽  
Temperature Phase

LATTICE DYNAMICS CALCULATIONS FOR SOLID BIPHENYL IN THE HIGH TEMPERATURE PHASE

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-599-C6-601 ◽  
Author(s):  
T. Wasiutynski ◽  
I. Natkaniec ◽  
A. I. Belushkin
Keyword(s):  
High Temperature ◽  
Lattice Dynamics ◽  
High Temperature Phase ◽  
Temperature Phase

High temperature phase transitions and proton conductivity in some kdp-family crystals

1989 ◽  
Vol 100 (1) ◽  
pp. 135-141 ◽  
Author(s):  
A. I. Baranov ◽  
V. P. Khiznichenko ◽  
L. A. Shuvalov
Keyword(s):  
Phase Transitions ◽  
High Temperature ◽  
Proton Conductivity ◽  
High Temperature Phase ◽  
Temperature Phase
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