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1.
A. H. Reshak Z. Charifi H. Baaziz 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,60(4):463-468
We present the results of the ab initio theoretical study of the optical properties for PbFX (X = Cl, Br, I) compounds in its matlockite-type structure using the
full potential linearized augmented plane wave (FP-LAPW) method as
implemented in the WIEN2K code. We employed generalized gradient
approximation (GGA), which is based on exchange-correlation energy
optimization to calculate the total energy. Also we have used the
Engel-Vosko GGA formalism, which optimizes the corresponding potential for
band structure calculations. Our calculations show that the valence band
maximum (VBM) and conduction band minimum (CBM) are located at Z resulting
in a direct energy gap. We present calculations of the frequency-dependent
complex dielectric function ε( ω) and its
zero-frequency limit ε1 ( 0 ). We find that the
values of ε1 ( 0 ) increases with decreasing the
energy gap. The reflectivity spectra and absorption coefficient has been
calculated and compared with the available experimental data. The optical
properties are analyzed and the origin of some of the peaks in the spectra
is discussed in terms of the calculated electronic structure. 相似文献
2.
A. Shaukat Y. Saeed N. Ikram H. Akbarzadeh 《The European Physical Journal B - Condensed Matter and Complex Systems》2008,62(4):439-446
First principles calculations have been performed within the
framework of density functional theory to investigate the structural,
electronic and optical properties of all four possible B1, B2, B3 and B4
phases of CaS. Apart from the standard local density approximation (LDA) and
GGA (PBE), a more accurate nonempirical density functional generalized
gradient approximation (GGA), as proposed by Wu and Cohen [Phys. Rev. B 73,
235116 (2006)] for the exchange-correlation energy, EXC, has been
attempted in these calculations. Calculated electronic structure and the
density of states are analyzed in terms of the contribution of Ca d states
and S s and p states in determining the nature of the fundamental band gap
in various phases. Reflectivity, R (ω), the real and imaginary part
of the dielectric functions, ε(ω), have been
calculated for all the phases and the results have been discussed and
compared with the existing experimental data. 相似文献
3.
《Current Applied Physics》2015,15(10):1160-1167
Due to growing demand on discovering new materials for light-emitting diodes devices, many efforts were made to discover and characterize new inorganic materials such as phosphors. Using the full potential method within density functional theory the electronic and optical properties of BaAl2Si3O4N4 and BaAlSi4O3N5 semiconductors have been investigated. The electronic structure and the optical properties of these phosphors were calculated through a reliable approach of modified Beck-Johnson (mBJ) approach. We found that BaAl2Si3O4N4 and BaAlSi4O3N5 have wide direct band gaps positioned at Γ about 5.846 and 4.96 eV respectively. The optical properties, namely the dielectric function, optical reflectivity, refractive index and electron energy loss, are reported for radiation up to 15 eV. Our study suggests that BaAl2Si3O4N4 and BaAlSi4O3N5 could be promising materials for applications in the LEDs devices and optoelectronics areas of research. 相似文献
4.
R. Deng 《Journal of luminescence》2008,128(9):1442-1446
We investigated structural and optical properties of Sn-doped ZnO nanobelts with different Sn concentrations. X-ray diffraction and Raman spectra showed that the Sn-doped ZnO nanobelts have wurtzite structure at low Sn concentration (<2.1 at%) and over 2.1 at% a part of them starts to have the inverse spinel Zn2SnO4 structure phase. In addition, for Sn-doped ZnO nanobelts, the photoluminescence spectra indicate that ultraviolet emission peak appears first a blue shift with the increase of Sn concentration due to Burstein-Moss effect and then exhibits a red shift due to band gap renormalization effect. 相似文献
5.
A. Bouhemadou Y. Al-Douri R. Khenata K. Haddadi 《The European Physical Journal B - Condensed Matter and Complex Systems》2009,71(2):185-194
We have investigated the structural, elastic, electronic, optical and
thermal properties of c-SiGe2N4 by using the ultrasoft
pseudopotential density functional method within the generalized gradient
approximation. The calculated structural parameters, including the lattice
constant, the internal free parameter, the bulk modulus and its pressure
derivative are in agreement with the available data. The independent elastic
constants and their pressure dependence, calculated using the static finite
strain technique, satisfy the requirement of mechanical stability,
indicating that c-SiGe2N4 compound could be stable. We derive the
shear modulus, Young’s modulus, Poisson’s ratio and Lamé’s coefficients
for ideal polycrystalline c-SiGe2N4 aggregate in the framework of
the Voigt-Reuss-Hill approximation. We estimate the Debye temperature of
this compound from the average sound velocity. Band structure, density of
states, Mulliken charge populations and pressure coefficients of energy band
gaps are investigated. Furthermore, in order to understand the optical
properties of c-SiGe2N4, the dielectric function, refractive index,
extinction coefficient, optical reflectivity and electron energy loss are
calculated for radiation up to 40 eV. Thermal effects on some macroscopic
properties of c-SiGe2N4 are predicted using the quasi-harmonic
Debye model in which the lattice vibrations are taken into account. We have
obtained successfully the variations of the primitive cell volume, volume
expansion coefficient, heat capacities and Debye temperature with pressure
and temperature in the ranges of 0–40 GPa and 0–2000 K. For the first
time, the numerical estimates of the elastic constants and related
parameters, and the thermal properties are performed for
c-SiGe2N4. 相似文献
6.
The structural parameters, elastic, electronic, and optical properties of hexagonal BiAlO3 were investigated by the density functional theory. The calculated structural parameters are in good agreement with previous calculation and experimental data. The structural stability of BiAlO3 has been confirmed by calculation of the elastic constants. The energy band structure, density of states, and Mulliken charge populations were obtained. BiAlO3 presents an indirect band gap of 3.28 eV. Furthermore, the optical properties were calculated and analyzed. It is shown that BiAlO3 is a promising dielectric material. 相似文献
7.
I. Vilfan 《The European Physical Journal B - Condensed Matter and Complex Systems》2006,51(2):277-284
The properties of
nanowires were investigated with
ab initio calculations based on the density-functional theory.
The molecules build weakly coupled one-dimensional chains, like
and Mo6S9-xIx, and the crystals are
strongly uniaxial in their mechanical and electronic properties.
The calculated moduli of elasticity and resilience along the chain axis are
c11 = 320 GPa and ER = 0.53 GPa, respectively.
The electronic band structure and optical conductivity indicate
that the
crystals are good quasi-one-dimensional conductors.
The frequency-dependent complex dielectric tensor ε, calculated
in the random-phase approximation, shows a strong Drude peak in
ε∥, i.e., for the electric field polarised parallel to
the chain axis, and several peaks related to interband transitions.
The electron energy loss spectrum is weakly anisotropic and has a strong peak
at the plasma frequency ħωp ≈20 eV.
The stability analysis shows that
is metastable against the
formation of the layered
. 相似文献
8.
As promising light-absorber material for solar cells, Cu2ZnSnS4 was found to have another crystal structure (wurtzite-kesterite) in addition to the conventional zinc blende-kesterite structure. Structural flexibility of Cu2ZnSnS4 opens up an avenue to develop light-absorber material with novel exciting properties and applications. However, its electronic and optical properties have not been comprehensively studied yet. For this purpose, the method of density functional theory within hybrid functional of PBE0 was adopted to study the structural, electronic, and optical properties of wurtzite-kesterite Cu2ZnSnS4 in this Letter. The calculated results suggested that the energy of its band gap is about 1.372 eV and it has obvious optical anisotropy. Furthermore, its crystal structure leads local internal fields that are especially beneficial to suppress the recombination of photoexcited electron–hole pairs. 相似文献
9.
Y. Benmimoun A. Bouhemadou R. Khenata A. H. Reshak B. Amrani M. Ameri H. Baltache 《The European Physical Journal B - Condensed Matter and Complex Systems》2008,61(2):165-171
The results of first-principles theoretical study of the structural,
electronic and optical properties of SrCl2 in its cubic structure, have
been performed using the full-potential linear augmented plane-wave method
plus local orbitals (FP-APW+lo) as implemented in the WIEN2k code. In this
approach both the local density approximation (LDA) and the generalized
gradient approximation (GGA) are used for the exchange-correlation (XC)
potential. Also we have used the Engel-Vosko GGA formalism, which optimizes
the corresponding potential for band structure calculations. We performed
these calculations with and without spin-orbit interactions. Including
spin-orbit coupling cause to lifts the triple degeneracy at Γ point
and a double degeneracy at X point. Results are given for structural
properties. The pressure dependence of elastic constants and band gaps are
investigated. The dielectric function, reflectivity spectra and refractive
index are calculated up to 30 eV. Also we calculated the pressure and volume
dependence of the static optical dielectric constant. 相似文献
10.
In this work, new ternary cubic spinel structures are designed by the substitutional method. The structures, elasticity properties, intrinsic hardness and Debye temperature of the cubic ternary spinel nitrides are studied by first principles based on the density-functional theory. The results show that γ-CSn2N4, γ-SiC2N4, γ-GeC2N4 and γ-SnC2N4 are not mechanically stable. The elastic constants Cij of these cubic spinel structures are obtained using the stress–strain method. Derived elastic constants, such as bulk modulus, shear modulus, Young's modulus, Poisson coefficient and brittle/ductile behaviour are estimated using Voigt–Reuss–Hill theories. The B/G value, the Poisson's ratio and anisotropic factor are calculated for eight ternary stable crystals. Based on the microscopic hardness model, we further estimate the Vickers hardness of all the stable crystals. From the calculated hardness of the stable group IVA ternary spinel nitrides by Gao's and Jiang's methods, it is observed that the stable group IVA ternary spinel nitrides are not superhard materials except for γ-CSi2N4. Furthermore, the Debye temperature for the eight stable crystals is also estimated. 相似文献
11.
Summary Magnetic properties of Fe nitrides have been re-examined by57Fe M?ssbauer spectroscopy. Hyperfine magnetic fields for α″-Fe16N2 are 30, 31 and 39T at 298K, but the averaged hyperfine field is 33T and nearly equal to the value of pure α-Fe. σ-Fe2 N is an antiferromagnet below 9K having a small magnetic moment less than 0.1 μB, although γ′-Fe4N and ε-Fe3–2N are ferromagnets. ZnS-type FeN is non-magnetic at 4.2K. M?ssbauer spectra obtained from NaCl-type FeN are complex and some
Fe atoms in this nitride show a surprisingly large hyperfine magnetic field of 49T.
Paper presented at the ICAME-95, Rimini, 10–16 September 1995. 相似文献
12.
A. Chaipanich G. Rujijanagul T. Tunkasiri 《Applied Physics A: Materials Science & Processing》2009,94(2):329-337
Lead zirconate titanate (PZT) ceramic-cement-based composites have increasingly been recognized as an attractive new composite
material for use as a sensor in structural applications. In this work, PZT was doped with Sr and Sb (PSZT) to give it greater
dielectric constant (ε
r) and higher piezoelectric coefficient (d
33) values than normal PZT and is the first time that it is mixed with normal Portland cement to produce a 0–3 connectivity
PSZT–Portland cement composite using PSZT contents of 50% and 70% by volume. Scanning electron micrographs show PSZT ceramic
particles closely surrounded by the hydrated cement matrix where a dense microstructure can be observed in the interfacial
zone. Both the ε
r and d
33 values were found to increase with PSZT content and the values are amongst the highest so far for these types of composites,
where the ε
r and d
33 values reached 590 and 48 pC/N, respectively. 相似文献
13.
Bin Yang Hengzhi Chen Mingfu Zhang Feiyan Wang Kokwai Cheah Wenwu Cao 《Applied Physics A: Materials Science & Processing》2009,96(4):1017-1021
Bi3TiNbO9 (BTN) thin films with layered perovskite structure were fabricated on fused silica by pulsed laser deposition. The XRD pattern
revealed that the films are single-phase perovskite and highly (00l) textured. Their fundamental optical constants, such as band gap, linear refractive index, and linear absorption coefficient,
were obtained by optical transmittance measurements. The dispersion relation of the refractive index vs. wavelength follows
the single electronic oscillator model. The nonlinear optical absorption of the films was investigated by single beam Z-scan
method at a wavelength of 800 nm with laser duration of 80 fs. We obtained the nonlinear absorption coefficient β=1.44×10−7 m/W. The results show that the BTN thin films are promising for applications in absorbing-type optical devices. 相似文献
14.
M.I. Alonso M. Garriga C.A. Durante Rincón E. Hernández M. León 《Applied Physics A: Materials Science & Processing》2002,74(5):659-664
We report pseudodielectric functions <ε> of the quaternary semiconductor alloys CuGaxIn1-xSe2. Measurements were done in polycrystalline samples from 0.7 to 5.2 eV at room temperature by spectral ellipsometry. Accurate
values of refractive indices n and extinction coefficients k representative of the bulk materials are obtained from the data.
The structures observed in <ε> are analyzed by fitting the numerically differentiated spectra of d2<ε>(ω)/dω2 to analytic line shapes. The obtained energies are related to given inter-band transitions by taking into account the electronic
band structures of the ternary end-point compounds.
Received: 20 December 2000 / Accepted: 30 May 2001 / Published online: 25 July 2001 相似文献
15.
We have conducted a first-principles study on the structural, electronic, optical and elastic properties of BeSiP2 and BeGeP2 chalcopyrite compounds. Using the density functional theory (DFT), implemented in both full potential linear muffin-tin orbital (FP-LMTO) and Vienna Ab initio simulation (VASP) packages. The FP-LMTO is used for the determination of the structural, electronic and optical properties, while the VASP is used to determine the elastic constants that give indications about the material stability. The obtained equilibrium structural parameters are in good agreement with available results. An investigation of the band gap indicates that our compounds possess a semiconductor behavior with direct band gap for BeSiP2 and with an indirect band gap for BeGeP2. The energy band gaps decreased by changing Be atoms from Si to Ge. We have calculated the dielectric function ε(ω). The obtained results show that these materials are promising semiconductors for photovoltaic applications. For the elastic properties, the single-crystal elastic constants Cij, shear anisotropic factors A, as well as polycrystalline bulk, shear and Young's modulus (B, G and E) and Poisson's ratio v have been predicted. The generalized elastic stability criteria for a tetragonal crystal are well satisfied, indicating that BeSiP2 and BeGeP2 are mechanically stable in the chalcopyrite structure. 相似文献
16.
Yu. M. Basalaev Yu. N. Zhuravlev E. B. Kitova A. S. Poplavnoi 《Russian Physics Journal》2007,50(12):1232-1236
First-principle calculations of electronic structures of new nonlinear nondirect-gap LiInTe
2 and direct-gap LiGaTe
2 chalcogenides are made within the method of density functional. The special features of the structure of valence band top
and conduction band bottom are determined. The spectra of fundamental optical functions are calculated and studied using the
model of direct band-to-band transitions. The pecularities of optical functions are discussed by the example of ε2(E).
__________
Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 12, pp. 56–60, December, 2007. 相似文献
17.
We have studied structural, thermodynamic, elastic, and electronic
properties of cubic IrO2 polymorph via ab initio calculations within the
LDA and GGA approximations. Basic physical properties, such as lattice
constant, bulk modulus, second-order elastic constants (Cij), and the
electronic band structures are calculated, and compared with available
experimental values. We have, also, predicted the Young's modulus, Poison's
ratio (ν), Anisotropy factor (A), sound velocities, and Debye
temperature. 相似文献
18.
During the last decade, Inorganic Halide Double Perovskite materials have attracted widespread interest as a promising eco-friendly and non-toxic alternative to lead based hybrid halide organic–inorganic perovskites materials, with outstanding Stability, Structural and electronic properties. In this study, First-Principles density functional theory (DFT) calculations were performed on the structural, stability, electronic and optical properties of the transition metal-based double perovskites materials Cs2InGaX6 (X = Cl, Br, or I). Our results reveal that all these materials exhibit excellent thermodynamic and structural stability owing to their negative formation energies and Goldsmith's factors. It is also observed that Cs2InGaCl6, Cs2InGaBr6, and Cs2InGaI6 materials exhibit band gaps calculated by different functional (GGA-PBE and TB-mpj) in visible-range between 0.89 and 3.24 eV. Furthermore, the computed optical properties reveal strong absorption in UV, visible, and IR range with high optical conductivity and low reflectivity. These obtained results predict that the three transition metal-based double perovskites materials carries promising application in nano-electronic and optoelectronic device applications and can be considered as photovoltaic absorber materials. 相似文献
19.
X. G. Tang Q. X. Liu J. Wang H. L. W. Chan 《Applied Physics A: Materials Science & Processing》2009,96(4):945-952
The effect of a dc bias field on the diffuse phase transition and nonlinear dielectric properties of sol-gel derived Ba(Zr0.2Ti0.8)O3 (BZT) ceramics are investigated. Diffuse phase transitions were observed in BZT ceramics and the Curie–Weiss exponent (CWE)
was γ∼2.0. The dielectric constant versus temperature characteristics and the γ in the modified Curie–Weiss law, ε
−1=ε
m
−1[1+(T−T
m
)
γ
/C1](1≤γ≤2), as a function of the dc bias field was obtained for BZT ceramics. The results indicated that γ is a function of dc bias field, and the γ value decreased from 2.04 to 1.73 with dc bias field increasing from 0 to 20 kV/cm. The dielectric constant decreases with
increasing dc bias field, indicating a field-induced phase transition. The dc bias field has a strong effect on the position
of the dielectric peak and affects the magnitude of the dielectric properties over a rather wide temperature range. The peak
temperature of the dielectric loss does not coincide with the dielectric peak and an obvious minimum value for the dielectric
loss at the temperature of the dielectric peaks is observed. At room temperature, 300 K, the high tunability (K=80%), the low loss tangent (≈0.01) and the large FOM (74), clearly imply that these ceramics are promising materials for tunable capacitor-device applications. 相似文献
20.
本文采用第一性原理框架下的赝势平面波方法结合振动类德拜模型研究了α,β和γ-Si3N4在高温下的点阵常数,弹性常数和弹性模量.研究发现三种同质异相体的体模量都很高.β-Si3N4在低温下表现出脆性,在高温下则表现出延展性.γ-Si3N4在低温和高温下都是脆性的共价化合物.β → γ 相变的相界斜率为正值,说明在较高温度时合成γ-Si3N4所需的压强也较高.α → γ 相变的相界可以表示成 P=16.29- 1.835-10-2 T+9.33945-10-5T2-2.16759-10-7T3+2.91795-10-10T4.本文还分析了Si3N4同质异相体在高压下的态密度和能带.在α-Si3N4中主要是Si-s, p和N-s,p的轨道杂化对晶体的稳定性起作用.α和β-Si3N4都具有ΓV-ΓC类型的间接带隙(分别是4.9~eV和4.4~eV)而γ-Si3N4具有直接带隙(3.9~eV). 研究还发现α-Si3N4和β-Si3N4的价带顶分别沿着Γ-M和Γ-A方向.本文的计算结果和已有的实验数据是一致的. 相似文献