First principles calculations on the high-pressure behavior of magnesite

1999 ◽  
Vol 84 (10) ◽  
pp. 1627-1631 ◽  
Author(s):  
Lidunka Vocadlo
Keyword(s):  
High Pressure ◽  
First Principles ◽  
First Principles Calculations ◽  
Pressure Behavior

High-pressure behavior of phosphorus from first principles calculations

2007 ◽  
Vol 76 (9) ◽  
Author(s):  
A. S. Mikhaylushkin ◽  
S. I. Simak ◽  
B. Johansson ◽  
U. Häussermann
Keyword(s):  
High Pressure ◽  
First Principles ◽  
First Principles Calculations ◽  
Pressure Behavior

A Comparative Study of GaAsO4 Polymorphs: ab initio Calculations on High-pressure Forms

2008 ◽  
Vol 63 (6) ◽  
pp. 668-672 ◽  
Author(s):  
Elena Arroyo y de Dompablo ◽  
Emilio Morán
Keyword(s):  
High Pressure ◽  
Comparative Study ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
First Principles ◽  
Relative Stability ◽  
First Principles Calculations ◽  
Pressure Behavior ◽  
Hexagonal Form ◽  
Pressure Phase

First-principles calculations were performed to compare the relative stability and high-pressure behavior of four different GaAsO4 polymorphs: the ordinary-pressure phase (berlinite, α-quartzlike) and three high-pressure phases: the β -VCrO4-like, the rutile-like and a new hexagonal form, recently discovered and related to rutile.

scholarly journals Mechanical properties and band structure of CdSe and CdTe nanostructures at high pressure - a first-principles study

2019 ◽  
Vol 13 (2) ◽  
pp. 124-131 ◽  
Author(s):  
Natarajan Kishore ◽  
Veerappan Nagarajan ◽  
Ramanathan Chandiramouli
Keyword(s):  
Mechanical Properties ◽  
High Pressure ◽  
Shear Modulus ◽  
Band Structure ◽  
First Principles ◽  
Pressure Range ◽  
Uniaxial Pressure ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Cauchy Pressure

First-principles calculations for CdSe and CdTe nanostructures were carried out to study their mechanical properties and band structure under the uniaxial pressure range of 0 to 50GPa. It was presumed that the CdSe and CdTe nanostructures exist in the zinc-blende phase under high pressure. The mechanical properties, such as elastic constants, bulk modulus, shear modulus and Young?s modulus, were explored. Furthermore, Cauchy pressure, Poisson?s ratio and Pugh?s criterion were studied under high pressure for both CdSe and CdTe nanostructures, and the results show that they exhibit ductile property. The band structure studies of CdSe and CdTe were also investigated. The findings show that the mechanical properties and the band structures of CdSe and CdTe can be tailored with high pressure.

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.

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