First-Principles Insights into the Structural and Electronic Properties of Polytetrafluoroethylene in Its High-Pressure Phase (Form III)

2019 ◽  
Vol 123 (10) ◽  
pp. 6250-6255 ◽  
Author(s):  
Giulio Fatti ◽  
M. Clelia Righi ◽  
Daniele Dini ◽  
Alessandra Ciniero
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
First Principles ◽  
High Pressure Phase ◽  
Phase Form ◽  
Structural And Electronic Properties ◽  
Pressure Phase

scholarly journals Theoretical predictions for low-temperature phases, softening of phonons and elastic stiffnesses, and electronic properties of sodium peroxide under high pressure

RSC Advances ◽  
2019 ◽  
Vol 9 (53) ◽  
pp. 30964-30975 ◽  
Author(s):  
Pornmongkol Jimlim ◽  
Prutthipong Tsuppayakorn-aek ◽  
Teerachote Pakornchote ◽  
Annop Ektarawong ◽  
Udomsilp Pinsook ◽  
...  
Keyword(s):  
High Pressure ◽  
Low Temperature ◽  
Electronic Properties ◽  
First Principles ◽  
Harmonic Approximation ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
Sodium Peroxide ◽  
Theoretical Predictions ◽  
Pressure Phase

High-pressure phase stabilities up to 600 K and the related properties of Na2O2 under pressures up to 300 GPa were investigated using first-principles calculations and the quasi-harmonic approximation.

COMPARATIVE STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN(5, 5) AND C(5, 5) NANOTUBES UNDER PRESSURE

2010 ◽  
Vol 24 (24) ◽  
pp. 4851-4859
Author(s):  
KAIHUA HE ◽  
GUANG ZHENG ◽  
GANG CHEN ◽  
QILI CHEN ◽  
MIAO WAN ◽  
...  
Keyword(s):  
High Pressure ◽  
Comparative Study ◽  
Charge Density ◽  
Band Gap ◽  
Electronic Properties ◽  
Cross Section ◽  
First Principles ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Structural And Electronic Properties

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

Tetragonal high-pressure phase of InI predicted from first principles

2012 ◽  
Vol 407 (3) ◽  
pp. 398-402
Author(s):  
Meiguang Zhang ◽  
Haiyan Yan ◽  
Gangtai Zhang ◽  
Qun Wei ◽  
Hui Wang
Keyword(s):  
High Pressure ◽  
First Principles ◽  
High Pressure Phase ◽  
Pressure Phase

Hexagonal high-pressure phase of tantalum mononitride predicted from first principles

2013 ◽  
Vol 113 (8) ◽  
pp. 083502 ◽  
Author(s):  
Haiyan Yan ◽  
Chunsheng Dou ◽  
Meiguang Zhang ◽  
Hui Wang
Keyword(s):  
High Pressure ◽  
First Principles ◽  
High Pressure Phase ◽  
Pressure Phase
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