The structural phase-transition pathway under compression and dynamic properties in liquid GeO2

We perform a simulation of the structural phase-transition pathway under compression and dynamic properties in liquid germania (GeO2). The structure of liquid GeO2 is clarified through the pair radial distribution function (PRDF), distribution of GeO[Formula: see text] [Formula: see text] units, bond angle and length distribution, and three-dimensional (3D) visualization. The result shows that the structure of liquid GeO2 is built by GeO4, GeO5 and GeO[Formula: see text]units, which are linked to each other via common oxygen atoms. The GeO[Formula: see text] units lead to form into the separate GeO4-, GeO5- and GeO6-phases. The existence of separate phases is evidence of dynamical heterogeneity (DH) in liquid GeO2. The atoms in GeO5-phase are more mobile compared to other ones. The variation of the self-diffusions of Ge and O atoms under pressure is examined via the characteristics of separate GeO4-, GeO5- and GeO6-phases. We found that under compression, there is diffusion anomaly in liquid GeO2. This is suggested to be related to the very high mobility of Ge and O atoms in the GeO5-phase compared to GeO4- and GeO6-phase.

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Reversible 3D-2D structural phase transition and giant electronic modulation in nonequilibrium alloy semiconductor, lead-tin-selenide

Science Advances ◽

10.1126/sciadv.abf2725 ◽

2021 ◽

Vol 7 (12) ◽

pp. eabf2725

Author(s):

Takayoshi Katase ◽

Yudai Takahashi ◽

Xinyi He ◽

Terumasa Tadano ◽

Keisuke Ide ◽

...

Keyword(s):

Phase Transition ◽

Crystal Structures ◽

Structural Phase Transition ◽

Structural Phase ◽

Three Dimensional ◽

Alloy System ◽

Closed Shell ◽

Property Change ◽

Lead Tin Selenide ◽

Nonequilibrium Growth

Material properties depend largely on the dimensionality of the crystal structures and the associated electronic structures. If the crystal-structure dimensionality can be switched reversibly in the same material, then a drastic property change may be controllable. Here, we propose a design route for a direct three-dimensional (3D) to 2D structural phase transition, demonstrating an example in (Pb1−xSnx)Se alloy system, where Pb2+ and Sn2+ have similar ns2 pseudo-closed shell configurations, but the former stabilizes the 3D rock-salt-type structure while the latter a 2D layered structure. However, this system has no direct phase boundary between these crystal structures under thermal equilibrium. We succeeded in inducing the direct 3D-2D structural phase transition in (Pb1−xSnx)Se alloy epitaxial films by using a nonequilibrium growth technique. Reversible giant electronic property change was attained at x ~ 0.5 originating in the abrupt band structure switch from gapless Dirac-like state to semiconducting state.

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Structural phase transition

Physics Subject Headings (PhySH) ◽

10.29172/01416268-be92-4712-8850-347275bcc8ff ◽

2018 ◽

Keyword(s):

Phase Transition ◽

Structural Phase Transition ◽

Structural Phase

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Structural Phase Transition of Multilayer VSe2

ACS Applied Materials & Interfaces ◽

10.1021/acsami.0c04449 ◽

2020 ◽

Vol 12 (22) ◽

pp. 25143-25149 ◽

Cited By ~ 1

Author(s):

Dian Li ◽

Xiong Wang ◽

Chi-ming Kan ◽

Daliang He ◽

Zejun Li ◽

...

Keyword(s):

Phase Transition ◽

Structural Phase Transition ◽

Structural Phase

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Raman spectroscopy study of the behavior of the soft mode in a structural phase transition in the Pr3Sb5O12 crystal

Physics of the Solid State ◽

10.1134/s1063783415110256 ◽

2015 ◽

Vol 57 (11) ◽

pp. 2286-2289 ◽

Cited By ~ 1

Author(s):

A. S. Oreshonkov ◽

A. K. Khodzhibaev ◽

A. S. Krylov ◽

M. F. Umarov ◽

A. N. Vtyurin

Keyword(s):

Phase Transition ◽

Raman Spectroscopy ◽

Structural Phase Transition ◽

Soft Mode ◽

Structural Phase ◽

Spectroscopy Study

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Structural phase transition, vibrational analysis, ionic conductivity and conduction mechanism studies in an organic-inorganic hybrid crystal: [N(CH3)3H]2CdCl4

Journal of Solid State Chemistry ◽

10.1016/j.jssc.2021.122021 ◽

2021 ◽

Vol 296 ◽

pp. 122021

Author(s):

Mohamed Ben Bechir ◽

Abdallah Ben Rhaiem

Keyword(s):

Phase Transition ◽

Ionic Conductivity ◽

Structural Phase Transition ◽

Conduction Mechanism ◽

Structural Phase ◽

Vibrational Analysis ◽

Inorganic Hybrid

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

Journal of Materials Chemistry C ◽

10.1039/d0tc06004f ◽

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.

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