Phase transition and electronic properties of skutterudite-type IrP3 under high pressure

2019 ◽  
Vol 21 (38) ◽  
pp. 21262-21266 ◽  
Author(s):  
Xuejiao Ma ◽  
Dan Zhou ◽  
Yan Yan ◽  
Jing Xu ◽  
Siyuan Liu ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Structural Optimization ◽  
Electronic Properties ◽  
Crystal Structures

We present an extensive global structural optimization to identify the crystal structures of IrP3 using the developed CALYPSO method under both ambient and high-pressure conditions.

A new, layered monoclinic phase of Co3O4 at high pressure

2015 ◽  
Vol 17 (30) ◽  
pp. 19957-19961 ◽  
Author(s):  
Thanayut Kaewmaraya ◽  
Wei Luo ◽  
Xiao Yang ◽  
Puspamitra Panigrahi ◽  
Rajeev Ahuja
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Crystal Structures ◽  
Monoclinic Phase

We present the crystal structures and electronic properties of a Co3O4 spinel under high pressure.

scholarly journals High-pressure formation of antimony nitrides: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 2448-2452
Author(s):  
Lili Lian ◽  
Yan Liu ◽  
Da Li ◽  
Shuli Wei
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Study ◽  
Bonding Properties ◽  
First Principles Method

The structural phase transition, electronic properties, and bonding properties of antimony nitrides have been studied by using a first principles method.

Crystal structures and electronic properties of Sn3N4 polymorphs synthesized via high-pressure nitridation of tin

CrystEngComm ◽  
2020 ◽  
Vol 22 (20) ◽  
pp. 3531-3538
Author(s):  
Ken Niwa ◽  
Tomoya Inagaki ◽  
Tetsu Ohsuna ◽  
Zheng Liu ◽  
Takuya Sasaki ◽  
...  
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Crystal Structures ◽  
Crystal Chemistry ◽  
Diamond Anvil Cell ◽  
Functional Materials ◽  
Group Iva ◽  
Diamond Anvil ◽  
Laser Heated ◽  
Insight Into

Sn3N4 polymorphs were synthesized via high-pressure nitridation of tin by means of laser-heated diamond anvil cell technique. This implies new insight into the crystal chemistry and functional materials of group IVA nitrides.

Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure

2018 ◽  
Vol 20 (14) ◽  
pp. 9488-9497 ◽  
Author(s):  
Pornmongkol Jimlim ◽  
Komsilp Kotmool ◽  
Udomsilp Pinsook ◽  
Suttichai Assabumrungrat ◽  
Rajeev Ahuja ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
Structural Distortion ◽  
First Principles Calculations ◽  
Lithium Peroxide

The structural phase transition and electronic properties of Li2O2 under pressures up to 500 GPa have been investigated using first-principles calculations.

scholarly journals DFT Calculations of the Structural, Mechanical, and Electronic Properties of TiV Alloy Under High Pressure

Symmetry ◽  
2019 ◽  
Vol 11 (8) ◽  
pp. 972 ◽  
Author(s):  
Fang Yu ◽  
Yu Liu
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
Density Functional ◽  
Structural Phase ◽  
Applied Pressure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dimensionless Ratio

A calculation program based on the density functional theory (DFT) is applied to study the structural, mechanical, and electronic properties of TiV alloys with symmetric structure under high pressure. We calculate the dimensionless ratio, elastic constants, shear modulus, Young’s modulus, bulk modulus, ductile-brittle transition, material anisotropy, and Poisson’s ratio as functions of applied pressure. Results suggest that the critical pressure of structural phase transition is 42.05 GPa for the TiV alloy, and structural phase transition occurs when the applied pressure exceeds 42.05 GPa. High pressure can improve resistance to volume change, as well as the ductility and atomic bonding, but the strongest resistances to elastic and shear deformation occur at P = 5   GPa for TiV alloy. Furthermore, the results of the density of states (DOS) indicate that the TiV alloy presents metallicity. High pressure disrupts the structural stability of the TiV alloy with symmetry, thereby inducing structural phase transition.

Phase transition and electronic properties of fluorene: A joint experimental and theoretical high-pressure study

2006 ◽  
Vol 73 (2) ◽  
Author(s):  
Georg Heimel ◽  
Kerstin Hummer ◽  
Claudia Ambrosch-Draxl ◽  
Withoon Chunwachirasiri ◽  
Michael J. Winokur ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
High Pressure Study

Synthesis, crystal structures, and electronic properties of one dimensional Ba9Sn3(Te1−xSex)15 (x = 0–1)

2017 ◽  
Vol 4 (8) ◽  
pp. 1337-1343 ◽  
Author(s):  
Jun Zhang ◽  
Rui Su ◽  
Xiancheng Wang ◽  
Wenmin Li ◽  
Jianfa Zhao ◽  
...  
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Electronic Properties ◽  
Crystal Structures ◽  
One Dimensional ◽  
Semiconducting Compounds

The new semiconducting compounds Ba9Sn3(Te1−xSex)15 synthesized under high pressure and high temperature are constructed with trimeric SnTe/Se6 octahedron chains.

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