The Structural and Electronic Properties of BaO under Epitaxial Strains: First-Principles Calculations

• Authors: Xiong Yang , Ying Wang , Yifei Chen , Huiyu Yan
• Languages of publication: EN

Abstracts

EN

The structural and electronic properties of alkaline-earth oxide BaO under epitaxial strains are investigated using a first principles density functional theory. The electronic structure is particularly sensitive to the compressive or tensile strain, e.g., the splitting of energy band, the increase of the total density of state, and the shift of the partial density of states. Especially, the trends in the variation of the optical band gap are predicted by two different exchange-correlation potential schemes. Our results indicate that the optical band gaps undergo a decrease for both compressive and tensile strains.

Keywords

EN

71.20.Dg; 71.70.Fk; 71.15.Mb

Discipline

• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 71.20.Dg: Alkali and alkaline earth metals
• 71.70.Fk: Strain-induced splitting

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2016
• Volume: 129
• Issue: 1
• Pages: 64-68

Dates

published

2016-01

received

2015-03-05

(unknown)

2015-10-10

Contributors

author

Xiong Yang

• College of Science, Civil Aviation University of China, Tianjin 300300, China

author

Ying Wang

• College of Science, Civil Aviation University of China, Tianjin 300300, China

author

Yifei Chen

• College of Science, Civil Aviation University of China, Tianjin 300300, China

author

Huiyu Yan

• College of Science, Civil Aviation University of China, Tianjin 300300, China

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Identifiers

DOI

10.12693/APhysPolA.129.64