Structural and electronic properties of sodium azide at high pressure: A first principles study

2013 ◽  
Vol 161 ◽  
pp. 13-18 ◽  
Author(s):  
Meiguang Zhang ◽  
Ketao Yin ◽  
Xinxin Zhang ◽  
Hui Wang ◽  
Quan Li ◽  
...  
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Sodium Azide ◽  
First Principles ◽  
First Principles Study ◽  
Structural And Electronic Properties

Structural and electronic properties of [0001] AlN nanowires: A first-principles study

2008 ◽  
Vol 104 (8) ◽  
pp. 084313 ◽  
Author(s):  
Yelong Wu ◽  
Guangde Chen ◽  
Honggang Ye ◽  
Youzhang Zhu ◽  
Su-Huai Wei
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Study ◽  
Structural And Electronic Properties

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.

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.

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