Thermodynamic and Electronic Properties of OsB_2 from First-Principles Calculations

• Authors: Y. Cheng , J. Yang , Y. Wang , G. Ji , X. Chen
• Languages of publication: EN

Abstracts

EN

The pressure induced phase transitions of OsB_2 from the orthorhombic structure (Orth) to the hexagonal structure (Hex) is investigated by using ab initio plane-wave pseudopotential density functional theory, together with quasi-harmonic Debye model. We find that the pressure-induced phase transition occurs at 2.8 GPa and 12.5 GPa by local density approximation and general gradient approximation, respectively. It is predicted that OsB_2 has no phase transition temperature from the Orth structure to the Hex structure. Moreover, the dependences of the relative volume V/V_0 on the pressure, thermal expansion coefficient α on the pressure and temperature are also successfully obtained. The electronic properties including energy band, total and partial density of states and electron density difference for two structures are also analyzed. The Mulliken charges and Bond populations for both Orth and Hex structures are also obtained.

Keywords

EN

71.15.Mb; 61.50.Ks; 67.25.de; 71.20.-b

Discipline

• 71.20.-b: Electron density of states and band structure of crystalline solids
• 61.50.Ks: Crystallographic aspects of phase transformations; pressure effects(see also 81.30.Hd in materials science)
• 67.25.de: Thermodynamic properties
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 125
• Issue: 5
• Pages: 1186-1190

Dates

published

2014-05

received

2013-04-09

(unknown)

2014-01-26

Contributors

author

Y. Cheng

• College of Physical Science and Technology, Sichuan University, Chengdu 610064, China
• School of Electrical, Computer and Energy Engineering, Arizona State University, AZ 85287-5706, USA

author

J. Yang

• College of Physical Science and Technology, Sichuan University, Chengdu 610064, China

author

Y. Wang

• College of Physical Science and Technology, Sichuan University, Chengdu 610064, China

author

G. Ji

• Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics Chinese Academy of Engineering Physics, Mianyang 621900, China

author

X. Chen

• College of Physical Science and Technology, Sichuan University, Chengdu 610064, China

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Identifiers

DOI

10.12693/APhysPolA.125.1186