First-principles calculations for electronic and optical properties of the zinc-blende structured BeS compound under pressure |
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| Authors: | Yang Huan Chang Jing Li Zhe and Chen Xiang-Rong |
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| Affiliation: | Institute of Atomic and Molecular Physics,
School of Physical
Science and Technology, Sichuan University, Chengdu 610065, China; Institute of Atomic and Molecular Physics,
School of Physical
Science and Technology, Sichuan University, Chengdu 610065, China;International Centre for Materials Physics, Chinese
Academy
of Sciences, Shenyang 110016, China |
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| Abstract: | The electronic and the optical properties of the cubic zinc-blende
(ZB) BeS under high pressure have been investigated by using \it ab
initio plane-wave pseudopotential density functional theory method
in the generalised gradient approximation (GGA) for
exchange-correlation interaction. The electronic band structure and
the pressure dependence of the total and partial densities of state
under pressure are successfully described. Our calculations show
that the ZB BeS has large and indirect band gaps associated with
(Γ → X) transitions in ambient conditions. The
results obtained are consistent with the experimental data
available and other calculations. The optical properties, including
dielectric function, energy-loss function, complex refractive index,
reflection and absorption spectra, are investigated and analysed at
different external pressures. The results suggest that the optical
absorption appears mostly in the ultra-violet region and the curve
of refractive index shift toward high energies (blue shift) with
pressure increasing. |
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| Keywords: | density functional theory electronic structure optical properties high pressure BeS |
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