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1.
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
2.
Structural, electronic, and optical properties of cubic Y2O3 were studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The ground-state properties were calculated and these results were in good agreement with the previous work. Furthermore, in order to understand the optical properties of cubic Y2O3, the complex dielectric function, refractive index, extinction coefficient, optical reflectivity, absorption coefficient, energy-loss function, and complex conductivity function were calculated, which were in favorable agreement with the theoretical and experimental values. We explained the origin of the absorption peaks using the theories of crystal-field and molecular-orbital bonding and investigated the relation between electronic structure and optical properties. 相似文献
3.
First-principles investigation of elastic, electronic, and optical properties of orthorhombic Na3AlF6 has been carried out by DFT using plane-wave pseudo-potentials within the LDA and GGA. Calculated lattice parameters agree well with experimental results. From calculated elastic constants, Na3AlF6 is a mechanically stable anisotropic and behaves in a ductile manner. Electronic structure analysis indicates that Na3AlF6 behaves as an insulator with a direct band gap of 6.065 eV in LDA and 5.868–5.949 eV in GGA. DOS, population analysis, and charge densities difference indicate that Al-F bonds are mainly ionic as well as partially covalent due to the hybridization of F-2p and Al-3s (3p) states. Moreover, the imaginary part of calculated dielectric function ε2(ω) shows three prominent peaks due to the inter band transitions F 2p states→Na 3s states. From calculated ε (ω), other optical properties such as reflectivity and refractive index are also obtained up to the photon energy range of 40 eV. 相似文献
4.
The structural, mechanical, electronic and thermoelectric properties of the low temperature orthorhombic perovskite phase of CH3NH3PbI3 have been investigated using density functional theory (DFT). Elastic parameters bulk modulus B, Young’s modulus E, shear modulus G, Poisson’s ratio ν and anisotropy value A have been calculated by the Voigt–Reuss–Hill averaging scheme. Phonon dispersions of the structure were investigated using a finite displacement method. The relaxed system is dynamically stable, and the equilibrium elastic constants satisfy all the mechanical stability criteria for orthorhombic crystals, showing stability against the influence of external forces. The lattice thermal conductivity was calculated within the single-mode relaxation-time approximation of the Boltzmann equation from first-principles anharmonic lattice dynamics calculations. Our results show that lattice thermal conductivity is anisotropic, and the corresponding lattice thermal conductivity at 150 K was found to be 0.189, 0.138, and 0.530 Wm?1K?1 in the a, b, and c directions. Electronic structure calculations demonstrate that this compound has a DFT direct band gap at the gamma point of about 1.57 eV. The electronic transport properties have been calculated by solving the semiclassical Boltzmann transport equation on top of DFT calculations, within the constant relaxation time approximation. The Seebeck coefficient S is almost constant from 50 to 150 K. At temperatures 100 and 150 K, the maximal figure of merit is found to be 0.06 and 0.122 in the direction of the c-axis, respectively. 相似文献
5.
The structural parameters, density of states, electronic band structure, charge density, and optical properties of orthorhombic SrBi2Ta2O9 have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principle density functional theory (DFT). The calculated structural parameters were in agreement with the previous theoretical and experimental data. The band structure showed an indirect (S to Γ) band gap with 2.071 eV. The chemical bonding along with population analysis has been studied. The complex dielectric function, refractive index, and extinction coefficient were calculated to understand the optical properties of this compound, which showed an optical anisotropy in the components of polarization directions (100), (010), and (001). 相似文献
6.
Xiao Jia Hong-Qi Zhang Zheng Wang Cheng-Lu Jiang Qi-Jun Liu Zheng-Tang Liu 《Moscow University Physics Bulletin》2017,72(4):358-363
We have preformed the first-principles calculations for the mechanical properties, Born effective charge tensors and high frequency dielectric constants of the eight phases of BaTiO3. The independent elastic constants, bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio were obtained, which were consistent with the available theoretical and experimental values. The mechanical stability and brittle/ductile behaviors of the eight phases of BaTiO3 have been discussed. The calculated results indicated that the eight phases were all mechanically stable and behaved in a brittle manner. The calculated Born effective charge tensors shown the covalent Ti–O bond and ionic Ba–O bond. Moreover, the high frequency dielectric constants have been given. 相似文献
7.
The electronic energy-band structure, density of states (DOS), and optical properties of AgBO3 in the paraelectric cubic phase have been studied by using density functional theory within the local density approximation
for exchange-correlation for the first time. The band structure shows a band gap of 1.533 eV (AgNbO3)and 1.537 eV (AgTaO3)at (M-⌈)point in the Brillouin zone. The optical spectra of AgBO3 in the photon energy range up to 30 eV are investigated under the scissor approximation. The real and imaginary parts of
the dielectric function and — thus the optical constants such as reflectivity, absorption coefficient, electron energy-loss
function, refractive index, and extinction coefficient — are calculated. We have also made some comparisons with related experimental
and theoretical data that is available.
相似文献
8.
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
9.
Qi-Jun Liu Zheng-Tang Liu Li-Ping Feng Hao Tian Wei Zeng 《Brazilian Journal of Physics》2012,42(1-2):20-27
Structural parameters, elastic, mechanical, electronic, chemical bonding, and optical properties of tetragonal HfSiO4 have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory. The ground-state properties obtained by minimizing the total energy are in agreement with the available experimental and theoretical data. This compound is found to be mechanically stable, and we have obtained the bulk, shear, and Young's modulus; Poisson's coefficient; and Lamé's constants. We have estimated the Debye temperature of tetragonal HfSiO4 from the acoustic velocity. Electronic and chemical bonding properties have been studied. Moreover, the complex dielectric function, refractive index, extinction coefficient, absorption coefficient, energy-loss spectrum, optical reflectivity, and complex conductivity function are calculated and analyzed. 相似文献
10.
We report first principles calculations of solid state properties of ZnSiAs2 and ZnGeAs2 chalcopyrite semiconductors. The structural properties are calculated using a Full Potential Linearized Augmented Plane Wave method (FP-LAPW) of the Density Functional Theory (DFT). A Generalized Gradient Approximation (GGA) scheme proposed by Wu and Cohen (WC) has been chosen to calculate electronic and optical properties. Optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients and optical conductivities were calculated for photon energies up to 30 eV. The elastic constants at equilibrium in tetragonal structure are also determined. Temperature effect on the volume, thermal expansion, heat capacity, Debye temperature, entropy, Grüneisen parameter and bulk modulus were calculated employing the quasi-harmonic Debye model at different temperatures and pressures and the silent results were interpreted. Finally using semi-empirical relation, we determined the hardness of the materials which attributed to different covalent bonding strengths. 相似文献
11.
The optical properties of PbTiO3 were studied from first principles
using the density functional theory. The dielectric functions and optical
constants are calculated using the full potential–linearized augmented
plane wave (FP-LAPW) method with the generalized gradient approximation
(GGA). The theoretical calculated optical properties and energy loss (EEL)
spectrum yield a static refractive index of 2.83 and a plasmon energy of
23.1 eV for cubic phase. The effective electron number at low energy
saturates near 20 eV with the value of 18.1 for the effective electron
number. In the tetragonal phase the static refractive index decreases to
2.59 and yields a plasmon energy of 22.7 eV. 相似文献
12.
The elastic, dynamical, and electronic properties of cubic LiHg and Li3Hg were investigated based on first-principles methods. The elastic constants and phonon spectral calculations confirmed the mechanical and dynamical stability of the materials at ambient conditions. The obtained elastic moduli of LiHg are slightly larger than those of Li3Hg. Both LiHg and Li3Hg are ductile materials with strong shear anisotropy as metals with mixed ionic, covalent, and metallic interactions. The calculated Debye temperatures are 223.5 K and 230.6 K for LiHg and Li3Hg, respectively. The calculated phonon frequency of the T2g mode in Li3Hg is 326.8 cm?1. The p states from the Hg and Li atoms dominate the electronic structure near the Fermi level. These findings may inspire further experimental and theoretical study on the potential technical and engineering applications of similar alkali metal-based intermetallic compounds. 相似文献
13.
Ehsan Zahedi Mirabbos Hojamberdiev 《The European Physical Journal B - Condensed Matter and Complex Systems》2017,90(3):45
Pressure dependence of the structural and elastic properties of perovskite-type cubic SrWO2.05N0.95 was studied using firstprinciples density functional theory (DFT) utilizing the plane wave pseudopotential and the exchange-correlation functionals within the generalized gradient approximation. The estimated bulk modulus and its pressure derivative values from the P ? V data fitted to the third-order Birch-Murnaghan equation of state were close to the data obtained from the independent elastic constants. Based on the generalized Born stability criteria, SrWO2.05N0.95 is mechanically stable up to 139 GPa. The influence of hydrostatic pressure (0 to 139 GPa) on the bulk modulus, shear modulus, Young’s modulus, Pugh’s modulus ratio, Poisson’s ratio, Vickers hardness, sound velocities, Debye temperature, Debye-Grüneisen parameter, minimum thermal conductivity and elastic anisotropy of SrWO2.05N0.95 was particularly studied in detail. It was found that SrWO2.05N0.95 is a ductile and hard solid with large bulk, shear and Young’s modulus and displays an extraordinary low thermal conductivity. Since there are not any experimental or theoretical data available for comparison the results of the present study have revealed an important fundamental information about the elastic properties of perovskite-type cubic SrWO2.05N0.95 for future experimental studies. 相似文献
14.
Structural parameters, electronic, chemical bonding and optical properties of orthorhombic CsAlTiO4 are studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The equilibrium lattice constants, bulk modulus and electronic structure are obtained. To our knowledge, no data are available in literature of orthorhombic CsAlTiO4 with Pnma space group for comparison. Electronic and chemical bonding properties have been studied from the calculations of band structure, density of states and charge densities. The complex dielectric functions are calculated and we have explained the origins of spectral peaks. 相似文献
15.
Based on Landau-Devonshire (LD)-type phenomenological
thermodynamic theory, the electric field dependence of the
dielectric properties of tetragonal single-domain barium strontium
titanate(Ba1-xSrxTiO3) films on cubic substrates is
theoretically investigated by taking into account the high order
terms of the polarization. At room temperature, the nonlinear
dielectric responses of epitaxial Ba0.6Sr0.4TiO3
films are provided by adjusting the film thickness and growth
temperature. The strong nonlinearity of relative dielectric
constant and pyroelectric coefficient are attained around critical
film thickness on MgO (69 nm) and LaAlO3 (132 nm) substrates or
critical growth temperature on MgO (337 °C) substrate with
respect to epitaxy-induced lattice misfit and thermal stresses
during deposition. This can be explained that small compressive
stresses are effective to support high nonlinearity of dielectric
constant and pyroelectric coefficient for
Ba0.6Sr0.4TiO3 films irrespective of whether they are
on compressive substrate or tensile substrate. It is also
predicted that a large tunability may be achieved by altering
processing conditions, such as the film thickness and growth
temperature for different substrates.
Our theoretical results are in good agreement with the experimental data reported in literature. 相似文献
16.
The structural, optical and elastic properties of cubic HfO2 were studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The ground-state properties such as lattice parameter and bulk modulus were calculated and these results are in favorable agreement with the previous work. The complex dielectric function, refractive index, extinction coefficient, complex conductivity function, energy-loss spectrum, absorption coefficient and optical reflectivity are calculated and the peak position distributions of imaginary parts of the complex dielectric function have been explained. The calculated elastic properties are consistent with other calculated results. 相似文献
17.
B.-T. Wang P. Zhang H.-L. Shi B. Sun W.-D. Li 《The European Physical Journal B - Condensed Matter and Complex Systems》2010,74(3):303-308
The crystal structure, mechanical properties and electronic
structure of ground state BeH2 are calculated employing the
first-principles methods based on the density functional theory. Our
calculated structural parameters at equilibrium volume are well
consistent with experimental results. Elastic constants, which well
obey the mechanical stability criteria, are firstly theoretically
acquired. The bulk modulus B, Shear modulus G, Young's
modulus E, and Poisson's ratio υ are deduced from
the elastic constants. The bonding nature in BeH2 is fully
interpreted by combining characteristics in band structure, density
of states, and charge distribution. The ionicity in the Be-H bond
is mainly featured by charge transfer from Be 2s to H
1s atomic orbitals while its covalency is dominated by the
hybridization of H 1s and Be 2p states. The Bader
analysis of BeH2 and MgH2 are performed to describe the
ionic/covalent character quantitatively and we find that about 1.61
(1.6) electrons transfer from each Be (Mg) atom to H atoms. 相似文献
18.
Rong Yang Bin Tang Tao Gao Bing Yun Ao 《The European Physical Journal B - Condensed Matter and Complex Systems》2017,90(8):145
The structural, magnetic, electronic, vibrational, thermodynamic and elastic properties of plutonium sesquicarbide (Pu2C3) are investigated based on density functional theory. The use of the Hubbard term to describe the 5f electrons of plutonium is discussed according the lattice parameters and magnetism. The calculated lattice constants, magnetism and density of states agree well with the experimental data or other theoretical calculations. The Pu-C bonds of Pu2C3 have a mixture of covalent character and ionic character, while covalent character is stronger than ionic character. The phonon frequencies and the assignment of infrared-active, Raman-active and silent modes at Γ point are obtained. Furthermore, the enthalpy difference H-H298, entropy S, heat capacity and linear thermal expansion coefficient α of Pu2C3 have been calculated and compared with the available data. Lastly, the calculated elastic properties predict that Pu2C3 is ductile metal. In addition, the effect of spin-orbit coupling on the structural, magnetic, and electronic properties of Pu2C3 has been discussed. We hope that our results can provide a useful reference for further theoretical and experimental research on Pu2C3. 相似文献
19.
The optical properties of Fe78Si10B12 ferromagnetic alloy in amorphous, crystalline, and intermediate structural states have been investigated by ellipsometry
in the spectral range of 0.22–18 μm. It is established that alloy crystallization leads to a significant change in the optical
constants and the frequency dependences of the dielectric functions calculated based on these optical constants. The structural
reconstruction under heat treatment leads to an increase in the intensity and shift of interband absorption bands. The plasma
and relaxation frequencies of conduction electrons are determined; their numerical values also depend on the degree of atomic
ordering. 相似文献
20.
B. P. Sorokin D. A. Glushkov L. N. Bezmaternykh V. L. Temerov I. A. Gudim K. S. Aleksandrov 《Physics of the Solid State》2004,46(3):458-461
Single crystals of lead gallium germanate Pb3Ga2Ge4O14 are grown from their own solution melts. The propagation of bulk acoustic waves is investigated, and the elastic, piezoelectric, and dielectric constants are calculated. The temperature dependences of the dielectric constants of this compound are analyzed. 相似文献