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

100%

Yang X., Wang Y., Chen Y., Yan H.

Acta Physica Polonica A

2016

vol. 129

issue 1

64-68

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.

Pressure Effects on Structural, Electronic, Elastic, and Optical Properties of Cubic and Tetragonal Phases of BaZrO_{3}

88%

Yang X., Wang Y., Song Q., Chen Y., Hong Xue Y.

Acta Physica Polonica A

2018

vol. 133

issue 5

1138-1143

A recent experimental study found the phase transition from cubic to tetragonal phase at 17.2 GPa in BaZrO_{3}. In this paper, we investigate the structural, electronic, elastic, and optical properties of BaZrO_{3} in the cubic and tetragonal structures under pressure by using first-principle density-functional theory. The main results are summarized as follows: (1) An indirect band structure is displayed for both cubic and tetragonal phases. The band gap increases by ~1 eV as a result of the phase transition. (2) The elastic constants C_{ij}'s indicate that the cubic and tetragonal phases are mechanically stable. The easiest deformation mechanism in both phases is the shear along the (100) plane. (3) The real and imaginary parts of dielectric function for the cubic and tetragonal phases shift towards higher energies with pressure. Our results are in agreement with the available experimental and prior theoretical data.

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2 Acta Physica Polonica A

1 2018

1 2016

2 Chen Y.

2 Wang Y.

2 Yang X.

1 Hong Xue Y.

1 Song Q.

1 Yan H.

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

Pressure Effects on Structural, Electronic, Elastic, and Optical Properties of Cubic and Tetragonal Phases of BaZrO_{3}