Role of electronic correlation in high-low temperature phase transition of hexagonal nickel sulfide: A comparative density functional theory study with and without correction for on-site Coulomb interaction

2013 ◽  
Vol 138 (24) ◽  
pp. 244703 ◽  
Author(s):  
Wei-Bing Zhang ◽  
Jie Li ◽  
Bi-Yu Tang
Keyword(s):  
Phase Transition ◽  
Density Functional ◽  
Nickel Sulfide ◽  
Temperature Phase ◽  
Electronic Correlation ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Temperature Phase Transition ◽  
Low Temperature Phase

Possible low-temperature phase transition of Langmuir–Blodgett films of a charge–transfer complex detected by ESR

1998 ◽  
Vol 327-329 ◽  
pp. 391-394
Author(s):  
Keiichi Ikegami ◽  
Shin-ichi Kuroda ◽  
Tomoyuki Akutagawa ◽  
Taro Konuma ◽  
Takayoshi Nakamura ◽  
...  
Keyword(s):  
Phase Transition ◽  
Charge Transfer ◽  
Low Temperature ◽  
Charge Transfer Complex ◽  
Temperature Phase ◽  
Langmuir Blodgett ◽  
Langmuir Blodgett Films ◽  
Temperature Phase Transition ◽  
A Charge ◽  
Low Temperature Phase

Low‐Temperature Phase Transition of Vanadium Sesquioxide

1970 ◽  
Vol 41 (2) ◽  
pp. 836-838 ◽  
Author(s):  
Mitsuoki Nakahira ◽  
Shigeo Horiuchi ◽  
Hirotoshi Ooshima
Keyword(s):  
Phase Transition ◽  
Low Temperature ◽  
Temperature Phase ◽  
Vanadium Sesquioxide ◽  
Temperature Phase Transition ◽  
Low Temperature Phase

scholarly journals Phase transition and proton ordering at 50 K in 3-(pyridin-4-yl)pentane-2,4-dione

2017 ◽  
Vol 73 (6) ◽  
pp. 1172-1178 ◽  
Author(s):  
Khai-Nghi Truong ◽  
Carina Merkens ◽  
Martin Meven ◽  
Björn Faßbänder ◽  
Richard Dronskowski ◽  
...  
Keyword(s):  
Phase Transition ◽  
Low Temperature ◽  
Single Crystal ◽  
Structural Phase ◽  
Pyridyl Ring ◽  
Temperature Phase ◽  
Crystallographic Axis ◽  
Temperature Phase Transition ◽  
Intramolecular Hydrogen ◽  
Low Temperature Phase

Single-crystal neutron diffraction experiments at 100 and 2.5 K have been performed to determine the structure of 3-(pyridin-4-yl)pentane-2,4-dione (HacacPy) with respect to its protonation pattern and to monitor a low-temperature phase transition. Solid HacacPy exists as the enol tautomer with a short intramolecular hydrogen bond. At 100 K, its donor···acceptor distance is 2.450 (8) Å and the compound adopts space group C2/c, with the N and para-C atoms of the pyridyl ring and the central C of the acetylacetone substituent on the twofold crystallographic axis. As a consequence of the axial symmetry, the bridging hydrogen is disordered over two symmetrically equivalent positions, and the carbon–oxygen bond distances adopt intermediate values between single and double bonds. Upon cooling, a structural phase transition to the t 2 subgroup P\bar 1 occurs; the resulting twins show an ordered acetylacetone moiety. The phase transition is fully reversible but associated with an appreciable hysteresis in the large single crystal under study: transition to the low-temperature phase requires several hours at 2.5 K and heating to 80 K is required to revert the transformation. No significant hysteresis is observed in a powder sample, in agreement with the second-order nature of the phase transition.

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