scholarly journals First-principles study of electronic transport and structural properties of Cu12Sb4S13 in its high-temperature phase

2020 ◽  
Vol 2 (3) ◽  
Author(s):  
Cono Di Paola ◽  
Francesco Macheda ◽  
Savio Laricchia ◽  
Cedric Weber ◽  
Nicola Bonini
Keyword(s):  
High Temperature ◽  
Structural Properties ◽  
Electronic Transport ◽  
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

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

Temperature-dependent structural properties of a solid urea inclusion compound containing chiral guest molecules: 2-bromotetradecane/urea

1999 ◽  
Vol 77 (12) ◽  
pp. 2105-2118 ◽  
Author(s):  
Lily Yeo ◽  
Kenneth DM Harris
Keyword(s):  
High Temperature ◽  
Structural Properties ◽  
Inclusion Compound ◽  
High Temperature Phase ◽  
Temperature Phase ◽  
Tunnel Structure ◽  
X Ray Diffraction ◽  
Guest Molecules ◽  
Urea Inclusion Compound ◽  
Urea Inclusion

Periodic structural properties of the 2-bromotetradecane/urea inclusion compound have been investigated as a function of temperature. Differential scanning calorimetry between 298 and 98 K identified three well-defined regimes, denoted the high-, intermediate-, and low-temperature phases. The structural properties of each phase (at 293, 207, and 142 K, respectively) have been investigated by single crystal X-ray diffraction. In the high-temperature phase, the inclusion compound has the hexagonal urea tunnel structure (P6122) characteristic of the conventional urea inclusion compounds, with substantial orientational disorder of the guest molecules. In the intermediate-temperature phase, the symmetry is lowered to orthorhombic (C2221), although the host structure remains close to the hexagonal tunnel structure of the high-temperature phase and there is no clear evidence for increased orientational ordering of the guest molecules. In the low-temperature phase, the urea tunnel structure is monoclinic (P21), and is based on a 2 × 2 × 1 supercell of the hexagonal cell of the high-temperature structure. There are four independent types of tunnel, three of which are strongly distorted from hexagonal geometry. Within these distorted tunnels, there is a comparatively narrow distribution of guest molecule orientations, which correlate well with the observed distortions of the tunnels. The 2-bromotetradecane/urea inclusion compound highlights several issues of wider relevance concerning the structural properties of solid inclusion compounds.Key words: urea inclusion compounds, X-ray diffraction, phase transitions, chiral recognition, incommensurate solid, 2-bromotetradecane/urea.

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
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