First-principles predictions of structural, mechanical and electronic properties of βTiNb under high pressure

2018 ◽  
Vol 116 ◽  
pp. 141-150 ◽  
Author(s):  
Z.P. Wang ◽  
Q.H. Fang ◽  
J. Li ◽  
B. Liu
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
First Principles

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.

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.

First-Principles Investigations on Structural, Elastic, and Thermodynamic Properties of Ce-La Alloys Under High Pressure

2014 ◽  
Vol 69 (1-2) ◽  
pp. 52-60
Author(s):  
Li-Qin Zhang ◽  
Yan Cheng ◽  
Zhen-Wei Niu ◽  
Guang-Fu Ji
Keyword(s):  
Heat Capacity ◽  
High Pressure ◽  
Thermal Expansion ◽  
Thermodynamic Properties ◽  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
Debye Model ◽  
First Principles Calculations ◽  
Charge Densities

The structural stability, thermodynamic, elastic, and electronic properties of cerium (Ce)- lanthanum (La) alloys were investigated for different Ce/La ratios under pressure by first-principles calculations using on-the-fly (OTF) pseudopotential and general gradient approximation (GGA). The ground-state properties of lanthanum and cerium obtained by minimizing the total energy agree favourably with other work.We derived the elastic constants, bulk modulus, and shear modulus of the La-Ce alloys for different Ce/La ratios. Using the quasi-harmonic Debye model, the thermodynamic properties of the La-Ce alloys including the thermal expansion coefficient α and heat capacity Cv are successfully obtained in the temperature range from 0 K to 1000 K. Furthermore, the electronic properties such as density of states and charge densities were also studied.

Stable structures and superconductivity of an At–H system at high pressure

2018 ◽  
Vol 20 (38) ◽  
pp. 24783-24789 ◽  
Author(s):  
Ziji Shao ◽  
Yanping Huang ◽  
Defang Duan ◽  
Yanbin Ma ◽  
Hongyu Yu ◽  
...  
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Electronic Properties ◽  
First Principles ◽  
Orbit Coupling ◽  
First Principles Calculation ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Stable Structures

The phase diagram, electronic properties and superconductivity of an At–H system at high pressure are investigated through first principles calculation considering the effect of spin–orbit coupling (SOC).

Phase transition and electronic properties of SbI3: First-principles calculations

2017 ◽  
Vol 31 (18) ◽  
pp. 1750200 ◽  
Author(s):  
Xiao-Xiao Sun ◽  
Cong Li ◽  
Qing-Yu Hou ◽  
Yue Zhang
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
First Principles ◽  
Structural Phase ◽  
Relative Volume ◽  
First Principles Calculations ◽  
Volume Collapse ◽  
Pseudopotential Calculations ◽  
Indirect Band Gap

We have performed the first-principles pseudopotential calculations to investigate the structural phase transition and electronic properties of SbI3 considering several possible phases as a function of pressure from 0 GPa to 100 GPa. Our calculations show that this material undertakes a structural transformation from the R-3 phase to high-pressure [Formula: see text] phase at about 6.5 GPa with a relative volume collapse of 4.3%. We also have investigated the elastic properties and energy band structure of SbI3 under hydrostatic pressure. The calculation suggests that the R-3 phase is a semiconductor with an indirect band gap of about 2.16 eV at 0 Gpa. Under the influence of pressure, we have found that high-pressure [Formula: see text] phase has transformed to metal at about 55 GPa.

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