First‐principles calculations for zinc‐blende AlInN alloys

1995 ◽  
Vol 66 (25) ◽  
pp. 3465-3467 ◽  
Author(s):  
A. F. Wright ◽  
J. S. Nelson
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Zinc Blende

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.

First-principles calculations of half-metallic zinc-blende type superlattices

2006 ◽  
Vol 36 (1-2) ◽  
pp. 143-146 ◽  
Author(s):  
M. Geshi ◽  
Masafumi Shirai ◽  
K. Kusakabe ◽  
N. Suzuki
Keyword(s):  
First Principles ◽  
Metallic Zinc ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Zinc Blende

Optical properties of rocksalt and zinc blende AlN phases: First-principles calculations

2008 ◽  
Vol 103 (7) ◽  
pp. 073707 ◽  
Author(s):  
Y. C. Cheng ◽  
X. L. Wu ◽  
J. Zhu ◽  
L. L. Xu ◽  
S. H. Li ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Zinc Blende
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