Li2O at high pressures: structural properties, phase-transition, and phonons

2005 ◽  
Vol 242 (9) ◽  
pp. 1857-1863 ◽  
Author(s):  
K. Kunc ◽  
I. Loa ◽  
A. Grzechnik ◽  
K. Syassen
Keyword(s):  
Phase Transition ◽  
Structural Properties ◽  
High Pressures

scholarly journals Crystal and electronic structure engineering of tin monoxide by external pressure

2021 ◽  
Author(s):  
Kun Li ◽  
Junjie Wang ◽  
Vladislav A. Blatov ◽  
Yutong Gong ◽  
Naoto Umezawa ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Band Gap ◽  
High Pressures ◽  
Low Pressure ◽  
Widespread Application ◽  
Space Group ◽  
Tin Monoxide ◽  
High Possibility ◽  
Pressure Phase

AbstractAlthough tin monoxide (SnO) is an interesting compound due to its p-type conductivity, a widespread application of SnO has been limited by its narrow band gap of 0.7 eV. In this work, we theoretically investigate the structural and electronic properties of several SnO phases under high pressures through employing van der Waals (vdW) functionals. Our calculations reveal that a metastable SnO (β-SnO), which possesses space group P21/c and a wide band gap of 1.9 eV, is more stable than α-SnO at pressures higher than 80 GPa. Moreover, a stable (space group P2/c) and a metastable (space group Pnma) phases of SnO appear at pressures higher than 120 GPa. Energy and topological analyses show that P2/c-SnO has a high possibility to directly transform to β-SnO at around 120 GPa. Our work also reveals that β-SnO is a necessary intermediate state between high-pressure phase Pnma-SnO and low-pressure phase α-SnO for the phase transition path Pnma-SnO →β-SnO → α-SnO. Two phase transition analyses indicate that there is a high possibility to synthesize β-SnO under high-pressure conditions and have it remain stable under normal pressure. Finally, our study reveals that the conductive property of β-SnO can be engineered in a low-pressure range (0–9 GPa) through a semiconductor-to-metal transition, while maintaining transparency in the visible light range.

scholarly journals Thermal, ferroelastic, and structural properties near phase transitions of organic–inorganic perovskite type [NH3(CH2)3NH3]CdBr4 crystals

RSC Advances ◽  
2021 ◽  
Vol 11 (29) ◽  
pp. 17622-17629
Author(s):  
Ae Ran Lim
Keyword(s):  
Phase Transition ◽  
Phase Transitions ◽  
Thermal Behavior ◽  
Structural Properties ◽  
Structural Dynamics ◽  
Transition Temperatures ◽  
Inorganic Perovskite ◽  
Phase Transition Temperatures ◽  
Perovskite Type

We studied the thermal behavior and structural dynamics of [NH3(CH2)3NH3]CdBr4 near phase transition temperatures.

High-pressure structural phase transition and metallization in Ga2S3 under non-hydrostatic and hydrostatic conditions up to 36.4 GPa

2021 ◽  
Author(s):  
Linfei Yang ◽  
Jianjun Jiang ◽  
Lidong Dai ◽  
Haiying Hu ◽  
Meiling Hong ◽  
...  
Keyword(s):  
Phase Transition ◽  
Raman Spectroscopy ◽  
High Pressure ◽  
Structural Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Theoretical Calculations ◽  
Structural Phase

The vibrational, electrical and structural properties of Ga2S3 were explored by Raman spectroscopy, EC measurements, HRTEM and First-principles theoretical calculations under different pressure environments up to 36.4 GPa.

First-principles study of phase transition and structural properties of AlAs

2009 ◽  
Vol 117 (2-3) ◽  
pp. 373-376 ◽  
Author(s):  
Hai-Yan Wang ◽  
Xu-Sheng Li ◽  
Chang-Yun Li ◽  
Kuang-Fei Wang
Keyword(s):  
Phase Transition ◽  
Structural Properties ◽  
First Principles ◽  
First Principles Study

Scheelite to fergusonite phase transition inYLiF4at high pressures

2002 ◽  
Vol 65 (10) ◽  
Author(s):  
A. Grzechnik ◽  
K. Syassen ◽  
I. Loa ◽  
M. Hanfland ◽  
J. Y. Gesland
Keyword(s):  
Phase Transition ◽  
High Pressures

Neutron scattering study of the phase transition in 1,3 cyclohexanedione crystals at ambient and high pressures

1996 ◽  
Vol 196 (1) ◽  
pp. 39-47
Author(s):  
L. Bobrowicz ◽  
A. Katrusiak ◽  
W. Nawrocik ◽  
J. Wasicki ◽  
I. Natkaniec
Keyword(s):  
Phase Transition ◽  
Neutron Scattering ◽  
High Pressures ◽  
Scattering Study ◽  
Neutron Scattering Study

Magnetic and structural properties of Fe-doped layered cobaltite TbBaCo1.91Fe0.09O5.5 at high pressures

2020 ◽  
Vol 494 ◽  
pp. 165801
Author(s):  
N.O. Golosova ◽  
D.P. Kozlenko ◽  
S.E. Kichanov ◽  
E.V. Lukin ◽  
A.V. Rutkauskas ◽  
...  
Keyword(s):  
Structural Properties ◽  
High Pressures ◽  
Layered Cobaltite

scholarly journals Annealing Effect on Martensitic Transformation and Magneto-Structural Properties of Ni-Mn-In Melt Spun Ribbons

2009 ◽  
Vol 635 ◽  
pp. 81-87 ◽  
Author(s):  
T. Sánchez ◽  
José Luis Sánchez Llamazares ◽  
B. Hernando ◽  
J.D. Santos ◽  
M.L. Sánchez ◽  
...  
Keyword(s):  
Phase Transition ◽  
Structural Properties ◽  
Magnetic Transition ◽  
Structural Phase ◽  
Hysteresis Loops ◽  
Transition Temperatures ◽  
Average Chemical Composition ◽  
Saturation Field ◽  
Existence Region ◽  
Phase Transition Temperatures

We report the effect of a short-time vacuum annealing (1073 K during 10 minutes) on structural phase transition temperatures and magneto-structural properties of as-quenched ribbons of the Heusler alloy Ni50.6Mn34.5In14.9. This alloy crystallizes in a single phase cubic B2-type austenite with a Curie point of TCA=284 K that with the lowering in temperature transforms into a martensite with TCM185 K. The direct and reverse martensitic phase transition temperatures were MS=257 K, Mf = 221 K, AS = 239 K, and Af = 266 K. After annealing austenite shows the highly ordered L21-type structure while the average chemical composition as well as the structural and magnetic transition temperatures were shifted to Ni50.2Mn34.3In15.5 and MS = 253 K, Mf = 238 K, AS = 257 K, Af = 265 K, ΔT = 13 K, TCA = 299 K and TCM207 K. In the annealed samples the magnetization changes associated to the magnetic and structural transitions are more abrupt and magnetization isotherms in both the austenitic and martensitic existence region show higher initial magnetic susceptibility and faster approach to saturation. Field-cooled hysteresis loops at 10 K were shifted along the negative H-axis for both samples, but a significant anomaly was evident on the left side of the hysteresis loop for as-quenched ribbons.

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