Pressure effects on the electronic and optical properties ofAWO4wolframites (A =Cd, Mg, Mn, and Zn): The distinctive behavior of multiferroic MnWO4

2012 ◽  
Vol 86 (12) ◽  
Author(s):  
J. Ruiz-Fuertes ◽  
S. López-Moreno ◽  
J. López-Solano ◽  
D. Errandonea ◽  
A. Segura ◽  
...  
Keyword(s):  
Optical Properties ◽  
Pressure Effects ◽  
Electronic And Optical Properties

Pressure effects on the structural, electronic, and optical properties of Sin @SWCNTs

2008 ◽  
Vol 109 (6) ◽  
pp. 1385-1395 ◽  
Author(s):  
Y. H. Zhang ◽  
J. Meng ◽  
X. Q. Zhang ◽  
Hui Li ◽  
C. A. Taft
Keyword(s):  
Optical Properties ◽  
Pressure Effects ◽  
Electronic And Optical Properties

Structural, elastic, electronic and optical properties of Cubic NaNbO3 crystals under pressure

2018 ◽  
Vol 32 (25) ◽  
pp. 1850282
Author(s):  
Yong-Qiang Xu ◽  
Shao-Yi Wu ◽  
Li-Na Wu ◽  
Chang-Chun Ding ◽  
Li-Juan Zhang
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Elastic Anisotropy ◽  
Pressure Effects ◽  
Dynamical Instability ◽  
Phonon Modes ◽  
Electronic And Optical Properties ◽  
Lattice Constants ◽  
Phonon Spectra ◽  
Linear Optical Properties

The structural, elastic, electronic and optical properties of cubic NaNbO3 (c-NNO) crystals in the pressure range 0–20 GPa are studied using first-principles VASP code. The influences of pressure on lattice constants, unit cell volume, elastic constants, elastic modulus, elastic anisotropy, sound velocities, elastic wave velocities, Debye temperature and Grüneisen parameters are discussed. Electronic structure calculations show that c-NNO is a wide indirect bandgap semiconductor. The band structures are similar for different pressures, except that conduction band shifts toward higher energy with increasing pressure. The distributions of density of states reveal typically covalent Nb–O bonding with strong hybridizations and significantly ionic Na–O ones. The dielectric function and linear optical properties are calculated with HSE06 scheme, and the pressure effects of the optical properties are also investigated. The optical spectra of c-NNO exhibit similar shapes for distinct pressures and blueshifts with the increase of pressure. The phonon dynamical properties are also investigated from the density functional perturbation theory (DFPT), and the calculated phonon spectra exhibit some imaginary frequencies, which reflect the negative phonon modes and hence the dynamical instability of the system.

ELECTRONIC AND OPTICAL PROPERTIES OF QUASIPERIODIC FIBONACCI SUPERLATTICES

1987 ◽  
Vol 48 (C5) ◽  
pp. C5-529-C5-532 ◽  
Author(s):  
F. LARUELLE ◽  
V. THIERRY-MIEG ◽  
M. C. JONCOUR ◽  
B. ETIENNE
Keyword(s):  
Optical Properties ◽  
Electronic And Optical Properties

First principles calculation of structural, electronic and optical properties of (001) and (110) growth axis (InN)/(GaN)n superlattices

2021 ◽  
Vol 67 (1 Jan-Feb) ◽  
pp. 7
Author(s):  
B. Bachir Bouiadjra ◽  
N. Mehnane ◽  
N. Oukli
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Scale Up ◽  
Energy Scale ◽  
First Principles Calculation ◽  
Full Potential ◽  
Electronic Band ◽  
Electronic And Optical Properties ◽  
Growth Axis

Based on the full potential linear muffin-tin orbitals (FPLMTO) calculation within density functional theory, we systematically investigate the electronic and optical properties of (100) and (110)-oriented (InN)/(GaN)n zinc-blende superlattice with one InN monolayer and with different numbers of GaN monolayers. Specifically, the electronic band structure calculations and their related features, like the absorption coefficient and refractive index of these systems are computed over a wide photon energy scale up to 20 eV. The effect of periodicity layer numbers n on the band gaps and the optical activity of (InN)/(GaN)n SLs in the both  growth axis (001) and (110) are examined and compared. Because of prospective optical aspects of (InN)/(GaN)n such as light-emitting applications, this theoretical study can help the experimental measurements.

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