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1.
This paper investigates the electronic structure and thermodynamic properties of LiBC in the hexagonal structure by using the generalized gradient approximation (GGA) and local density approximation correction scheme in the frame of density functional theory. The geometric structure of LiBC under zero pressure, and the dependences of the normalized lattice parameters a/ao and c/co, the ratio e/a, the normalized primitive volume V/Vo on pressure are given. The thermodynamic quantity (including the heat capacity Cv, Debye temperature 6~D, thermal expansion a and Grfineisen parameter -y) dependences on temperature and pressure are obtained through the GGA method and the quasi-harmonic Debye model. The band structures and density of state of LiBC under different pressures have also been analysed. 相似文献
2.
Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations 下载免费PDF全文
Structural, thermodynamic and electronic properties of zinc-blende
AlN under pressure are investigated by first-principles calculations
based on the plane-wave basis set. Through the analysis of enthalpy
variation of AlN in the zinc-blende (ZB) and the rock-salt (RS)
structures with pressure, we find the phase transition of AlN from
ZB to RS structure occurs at 6.7 GPa. By using the quasi-harmonic
Debye model, we obtain the heat capacity CV, Debye temperature
ΘD, Grüneisen parameter γ and thermal
expansion coefficient α. The electronic properties including
fundamental energy gaps and hydrostatic deformation potentials are
investigated and the dependence of energy gaps on pressure is
analysed. 相似文献
3.
This paper reports that single-layer and graded Au-TiO2 granular composite films with Au atom content 15%- 66% were prepared by using reactive co-sputtering technique. The third-order optical nonlinearity of single-layer and graded composite films was investigated by using s- and p-polarized Z-scans in femtosecond time scale. The nonlinear absorption coefficient βeff of single-layer Au-TiO2 films is measured to be -2.3×10^3-0.76×10^3 cm/GW with Au atom content 15%-66%. The βeff value of the 10-layer Au-TiO2 graded film is enhanced to be -2.1×10^4cm/GW calculated from p-polarized Z-scans, which is about ten times the maximum βeff of single-layer films. Broadened response in the wavelength region 730-860 nm of the enhanced optical nonlinearity of graded Au-TiO2 composite films was also investigated. 相似文献
4.
The magnetism, the magnetocrystalline anisotropy and the optical
properties of the monolayer and atomic chain of 4d transition-metal Ru
are investigated by using the full-potential
linearized-augmented-plane-wave method in a generalized gradient
approximation. The magnetic moments are 1.039~μ _B/atom and 1.130~μB/atom for the monolayer and
atomic chain, respectively. Both systems have large
magnetocrystalline anisotropy energy (MAE). The magnetic easy axis
is normal to the monolayer and perpendicular to the chain axis in
the atomic chain. The optical properties of the two low-dimensional
Ru systems are investigated by calculating the complex optical
conductivity tensor. Both systems exhibit anisotropy in
photoconductivity, especially for the atomic chain. The physical
origins of MAE and photoconductivity are studied based on electronic
structures. It is found that the changes in crystal field caused by
different symmetry-breaking mechanisms in the two low-dimensional Ru
systems result in MAE through spin--orbit coupling, while the
anisotropy in photoconductivity mainly comes from the
crystallographic anisotropy. 相似文献
5.
The electronic, optical and thermodynamic properties of ZnS in the zinc-blende (ZB) and wurtzite (WZ) structures are investigated by using the plane-wave pseudopotential density functional theory (DFT). The results obtained are consistent with other theoretical results and the available experimental data. When the pressures are above 20.5 and 27 GPa, the ZB-ZnS and the WZ-ZnS are converted into indirect gap semiconductors, respectively. The critical point structure of the frequency-dependent complex dielectric function is investigated and analysed to identify the optical transitions. Moreover, the values of heat capacity Cv and Debye temperature θ at different pressures and different temperatures are also obtained successfully. 相似文献
6.
A new transition metal diphosphide α-MoP2 synthesized by a high-temperature and high-pressure technique 下载免费PDF全文
Xiaolei Liu 《中国物理 B》2023,32(1):18102-018102
Monoclinic $\alpha $-MoP$_{2}$, with the OsGe$_{2}$-type structure (space group $C2/m$, $Z = 4$) and lattice parameters $a = 8.7248(11) $ Å, $b = 3.2322(4) $ Å, $c = 7.4724(9) $ Å, and $\beta =119.263^\circ $, was synthesized under a pressure of 4 GPa at a temperature between 1100 ${^\circ}$C and 1200 ${^\circ}$C. The structure of $\alpha $-MoP$_{2}$ and its relationship to other transition metal diphosphides are discussed. Surprisingly, the ambient pressure phase orthorhombic $\beta $-MoP$_{2}$ (space group Cmc2$_{1}$) is denser in structure than $\alpha $-MoP$_{2}$. Room-temperature high-pressure x-ray diffraction studies exclude the possibility of phase transition from $\beta $-MoP$_{2}$ to $\alpha $-MoP$_{2}$, suggesting that $\alpha $-MoP$_{2}$ is a stable phase at ambient conditions; this is also supported by the total energy and phonon calculations. 相似文献
7.
Numerical simulation of the flow within and over an intersection model with Reynolds-averaged Navier--Stokes method 总被引:2,自引:0,他引:2 下载免费PDF全文
In this study, the Reynolds-averaged Navier--Stokes (RANS) method is
employed to simulate the flow within and
over an intersection model with three kinds of $k$--$\varepsilon$ turbulence closure schemes,
namely, standard model, renormalization group (RNG) model and realizable $k$--$\varepsilon$model. The comparison
between the simulated and observed flow fields shows that the RANS simulation
with all the three turbulence models cannot completely and accurately reproduce
the observed flow field in all details. A detailed comparison between the
predicted profiles of wind velocities and the measured data shows that the
realizable $k$--$\varepsilon$ model is the best one among the three turbulence closure models
in general. However, the extent to which the improvement is achieved by
the realizable $k$--$\varepsilon$ model is still not enough to completely and
accurately describe the turbulent flow in a relatively complex
environment. 相似文献
8.
The structure and magnetic properties of Y2Fe16Al compound have been investigated by means of x-ray diffraction and magnetization measurements. The Y2Fe Fe16Al compound has a hexagonal Th$_{2}$Ni$_{17}$-type structure. Negative thermal expansion was found in Y2Fe16Al compound in the temperature range from 332 to 438K by x-ray dilatometry. The coefficient of the average thermal expansion is \alpha =-3.4\times 10-5K-1. The spontaneous magnetostrictive deformations from 293 to 427K have been calculated based on the differences between the experimental values of the lattice parameters and the corresponding values extrapolated from the paramagnetic range. The result shows that the spontaneous volume magnetostrictive deformation \textit{$\omega $}$_{\rm S}$ decreases from 5.4$\times $10-3to near zero with temperature increasing from 293 to 427K, the spontaneous linear magnetostrictive deformation \textit{$\lambda $}$_{\rm c}$ along the $c$ axis is much larger than the spontaneous linear magnetostrictive deformation \textit{$\lambda $}$_{\rm a}$ in basal-plane in the same temperature range except near 427K. 相似文献
9.
Elastic collisions of sulfur and hydrogen in their ground states at low temperatures and spectroscopic parameters of SH(X^2∏) radical 下载免费PDF全文
This paper constructs the interaction potential of the SH(X^2∏) radical by using the coupled-cluster singlesdoubles-approximate-triples theory combining the correlation-consistent quintuple basis set augmented with the diffuse functions, aug-cc-pV5Z, in the valence range. Employing the potential, it accurately determines the spectroscopic parameters. The present De, Re, ωe, ωeχe, ae and Be values are of 3.7767eV, 0.13424nm, 2699.846 cm^-1, 47.7055 cm^-1, 0.2639cm^-1 and 9.4414 cm^-1, respectively, which are in excellent agreement with those obtained from the measure- ments. A total of 19 vibrational states has been found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which are in good accord with the experimental results. The total and various partial-wave cross sections are computed for the elastic collisions of sulfur and hydrogen in their ground states at low temperatures when two atoms approach each other along the SH(X^2∏) potential energy curve. Over the impact energy range from 1.0×10^-11 to 1.0×10^-4 a.u., eight shape resonances have been found in the total elastic cross sections. For each shape resonance, the resonant energy is accurately calculated. Careful investigations have pointed out that these resonances result from the 1 = 0, 1, 2, 3, 4, 6, 7, 8 partial-wave contributions. 相似文献
10.
Elastic collisions between Si and D atoms at low temperatures and accurate analytic potential energy function and molecular constants of the SiD(χ^2П) radical 下载免费PDF全文
Interaction potential of the SiD(X2Π) radical is constructed by using the CCSD(T) theory in combination with the largest correlation-consistent quintuple basis set augmented with the diffuse functions in the valence range. Using the interaction potential, the spectroscopic parameters are accurately determined. The present D0, De, Re, ωe, αe and Be values are of 3.0956 eV, 3.1863 eV, 0.15223 nm, 1472.894 cm-1, 0.07799 cm-1 and 3.8717 cm-1, respectively, which are in excellent agreement with the measurements. A total of 26 vibrational states is predicted when J=0 by solving the radial Schro¨dinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J=0 are reported for the first time, which are in good accord with the available experiments. The total and various partial-wave cross sections are calculated for the elastic collisions between Si and D atoms in their ground states at 1.0×10-11–1.0×10-3 a.u. when the two atoms approach each other along the SiD(X2Π) potential energy curve. Four shape resonances are found in the total elastic cross sections, and their resonant energies are of 1.73×10-5, 4.0×10-5, 6.45×10-5 and 5.5×10-4 a.u., respectively. Each shape resonance in the total elastic cross sections is carefully investigated. The results show that the shape of the total elastic cross sections is mainly dominated by the s partial wave at very low temperatures. Because of the weakness of the shape resonances coming from the higher partial waves, most of them are passed into oblivion by the strong s partial-wave elastic cross sections. 相似文献
11.
First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS 下载免费PDF全文
In this paper the elastic and thermodynamic properties of the cubic
zinc-blende structure BeS at different pressures and temperatures
are investigated by using \textit{ab initio} plane-wave
pseudopotential density functional theory method within the
generalized gradient approximation (GGA). The calculated results are
in excellent agreement with the available experimental data and
other theoretical results. It is found that the zinc-blende
structure BeS should be unstable above 60GPa. The thermodynamic
properties of the zinc-blende structure BeS are predicted by using
the quasi-harmonic Debye model. The pressure-volume-temperature
($P-V-T$) relationship, the variations of the thermal expansion
coefficient $\alpha$ and the heat capacity $C_{V}$ with pressure $P$
and temperature $T$, as well as the Gr\"{u}neisen
parameter-pressure-temperature ($\gamma -P-T$) relationship are
obtained systematically in the ranges of 0--90GPa and 0--2000K. 相似文献
12.
通过X-射线衍射及磁测量手段研究了Dy2AlFe13Mn3化合物的结构及磁性质。研究结果表明Dy2AlFe13Mn3化合物具有六角相的Th2Ni17型结构。通过X-射线热膨胀测定法发现Dy2AlFe13Mn3化合物在245到344K的温度范围内存在负热膨胀现象,其平均热膨胀系数为α=-1.1×10-4K-1K-1。在105到360K的温度范围内,通过比较磁性状态下的晶胞参数和由高温顺磁状态外延得到的低温顺磁状态下的晶胞参数间的差别计算了Dy2AlFe13Mn3化合物的本征磁致伸缩。结果表明Dy2AlFe13Mn3化合物的本征体磁致伸缩ωS在105到245K的温度范围内随着温度的升高而增大,由105K时的7.0×10-3 增加到245K时的9.1×10-3。随着温度的进一步升高,ωS反而减小。沿c轴方向的本征线磁致伸缩λc随着温度的升高而减小。基面内的本征线磁致伸缩λa在105到270K的温度范围内随着温度的升高而增大,从105K时的0.8×10-3增大到270K时的3.4×10-3,然后随着温度的进一步升高而减小。 相似文献
13.
Brovchenko I. Geiger A. Oleinikova A. 《The European Physical Journal B - Condensed Matter and Complex Systems》2005,44(3):345-358
The phase behavior of fluids near weakly attractive substrates is studied by computer simulations of the coexistence curve of a Lennard-Jones (LJ) fluid confined in a slitlike pore. The temperature dependence of the density profiles of the LJ fluid was used to study the surface critical behavior. A universal critical behavior of the local order parameter, defined as the difference between the local densities of the coexisting liquid and vapor phases at some distance
from the pore walls,
, is observed in a wide temperature range and found to be consistent with the surface critical behavior of the Ising model. Near the surface the dependence of the order parameter on the reduced temperature
obeys a scaling law ~1 with a critical exponent 1 of about 0.8, corresponding to the
surface transition. A crossover from bulk-like to surface-like critical behavior occurs, when the distance to the surface is about twice the correlation length at the given temperature. Relations between the
and
transitions in Ising systems and the surface critical behavior of fluids are discussed. 相似文献
14.
The transfer of the quantum correlation from two-mode nonclassical state field to the supercurrents in two distant SQUID rings 下载免费PDF全文
We have considered two distant mesoscopic superconducting quantum
interference device (SQUID) rings A and B in the presence of two-mode
nonclassical state fields and investigated the correlation of the
supercurrents in the two rings using the normalized correlation
function $C_{\rm AB}$. We show that when the parameter $\alpha$ is
very small for the separable state with the density matrix $\hat
{\rho } = (\left| {\alpha , - \alpha } \right\rangle \left\langle
{\alpha , - \alpha } \right| + \left| { - \alpha ,\alpha }
\right\rangle \left\langle { - \alpha ,\alpha } \right|) / 2$ and
entangled coherent state (ECS) $\left| u \right\rangle = N_1 (\left|
{\alpha , - \alpha } \right\rangle + \left| { - \alpha ,\alpha }
\right\rangle )$ fields, the dynamic behaviours of the normalized
correlation function $C_{\rm AB}$ are similar, but it is quite
different for the entangled coherent state $\left| {u}'
\right\rangle = N_2 (\left| {\alpha , - \alpha } \right\rangle -
\left| { - \alpha ,\alpha } \right\rangle )$ field. When the
parameter $\alpha $ is very large, the dynamic behaviours of $C_{\rm
AB}$ are almost the same for the separable state, entangled coherent
state $\left| u \right\rangle $ and $\left| {u}' \right\rangle $
fields. For the two-mode squeezed vacuum state field the maximum of
$C_{\rm AB}$ increases monotonically with the squeezing parameter
$r$, and as $r \to \infty $, $C_{\rm AB} \to 1$. This means that the
supercurrents in the two rings A and B are quantum mechanically
correlated perfectly. It is concluded that not all the quantum
correlations in the two-mode nonclassical state field can be
transferred to the supercurrents; and the transfer depends on the
state of the two-mode nonclassical state field prepared. 相似文献
15.
Elastic scattering of two H(^2Sg) and N(^4Su) atoms at low temperatures and accurate spectroscopic parameters of NH (X^3∑^-) radical 下载免费PDF全文
This paper reports that the interaction potential for the X3Z- state of NH radical is constructed at the CCSD(T)/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters (De, Re, ωe, ωeχe, αe and Be) and their values are of 3.578eV, 0.10368nm, 3286.833cm^-1, 78.433cm^-1, 0.6469cm^-1 and 16.6735cm^-1 respectively, which are in excellent agreement with the experiments. Then the total of 14 vibrational states has been found when J=0 by solving the radial Schrodinger equation of nuclear motion. For each vibrational state, the vibrational manifolds are reported for the first time. And last, the total cross sections, s-wave, p-wave and d-wave cross sections are computed for the elastic collisions between two ground-state atoms (hydrogen and nitrogen) at low temperatures. It finds that the total elastic cross sections are dominated by s-wave scattering when the collision energy is below 10^-6a.u. The pronounced shape resonance is found at energy of 6.1 × 10^-6a.u. Calculations have shown that the shape resonance comes from the p-wave contributions. 相似文献
16.
P. Ekanayake P. J. McDonald J. L. Keddie 《The European physical journal. Special topics》2009,166(1):21-27
A Peclet number, Pe, for the drying of colloidal films can be used as a predictor of the uniformity of water concentration in the direction normal
to the film. Uniform drying is predicted to occur when Pe < 1, whereas with , a layer of packed particles is expected to develop above a more dilute layer. Routh and Zimmerman have more recently proposed
that the particle concentration gradient between the packed and dilute layers, , will scale as . Here, this scaling relation is tested experimentally with magnetic resonance profiling data obtained from waterborne colloidal
films dried under conditions to yield a range of Pe. It is found that increases with Pe but scales as . This disagreement with the prediction can be attributed to an underestimate of Pe when there are greater non-uniformities of drying, because of an unquantified slowing down of the evaporation rate. 相似文献
17.
Deposition and characterization of YBCO/CeO2/YSZ/CeO2 multilayers on biaxially textured Ni substrates 下载免费PDF全文
CeO2/YSZ/CeO2 buffer layers were deposited on biaxially textured Ni substrates by pulsed laser deposition. The influence of the processing parameters on the texture development of the seed layer CeO2 was investigated. Epitaxial films of YBCO were then grown in situ on the CeO2/YSZ (yttria-stabilized ZrO2)/CeO2-buffered Ni substrates. The resulting YBCO conductors exhibited self-fleld critical current density Jc of more than 1 MA/cm^2 at 77K and superconducting transition temperature Tc of about 91K. 相似文献
18.
D. Bensimon R. Zeyher 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,59(2):141-150
Phase fluctuations of a d-wave superconducting order parameter are
theoretically studied in the context of high-Tc cuprates. We consider
an extended t-J model describing electrons in a layer which also contains
long-range Coulomb interactions. The constraint of having at most singly
occupied sites is enforced by an additional Hubbard term. The Heisenberg interaction is decoupled by a d-wave order parameter
in the particle-particle channel. Assuming first that the equilibrium state has long-range phase order, the effective action
is derived perturbatively for small fluctuations within a path integral formalism, in the presence of the
Coulomb and Hubbard interaction terms. In a second step, a more general
derivation of
is performed in terms of a gradient
expansion which only assumes that the gradients of the order parameter are
small whereas the value of the phase may be large. We show that in the
phase-only approximation the resulting
reduces in
leading order in the field gradients to the perturbative one which thus allows to treat also the case without long-range phase
order or vortices. Our result generalizes previous
expressions for
to the case of interacting electrons,
is explicitly gauge invariant, and avoids problematic singular
gauge transformations. 相似文献
19.
The role of hydrogen in hydrogenated microcrystalline silicon film and in deposition process with VHF-PECVD technique 下载免费PDF全文
The role of hydrogen in hydrogenated microcrystalline silicon ($\mu $c-Si:H)
thin films in deposition processes with very high frequency
plasma-enhanced chemical vapour deposition (VHF-PECVD) technique have been
investigated in this paper. With \textit{in situ} optical emission spectroscopy (OES)
diagnosis during the fabrication of $\mu $c-Si:H thin films under different
plasma excitation frequency $\nu _{\rm e }$ (60MHz--90MHz), the
characteristic peak intensities ($I_{{\rm SiH}^*}$, $I_{{\rm H}\alpha^*}$
and $I_{{\rm H}\beta ^*}$) in SiHVHF-PECVD技术 氢化微晶硅 光发射光谱 薄膜学 VHF-PECVD technique, hydrogenated microcrystalline silicon, role of hydrogen, optical emission spectroscopy Project supported by the Natural Science Foundation of Guangdong
Province, China (Grant No 05300378), the State Key Development Program for Basic Research
of China (Grant Nos G2000028202 and G2000028203) and the Program on Natural
Science of Jinan University, Guangzhou, China (Grant No 51204056). 2005-11-25 2005-11-252006-01-05 The role of hydrogen in hydrogenated microcrystalline silicon (μc-Si:H) thin films in deposition processes with very high frequency plasma-enhanced chemical vapour deposition (VHF-PECVD) technique have been investigated in this paper. With in situ optical emission spectroscopy (OES) diagnosis during the fabrication of μc-Si:H thin films under different plasma excitation frequency Ve (60MHz-90MHz), the characteristic peak intensities (IsiH*, IHα* and IHβ* ) in SiH4+H2 plasma and the ratio of (IHα* + IHβ* ) to IsiH* were measured; all the characteristic peak intensities and the ratio (IHα* + IHβ* )/IsiH* are increased with plasma excitation frequency. It is identified that high plasma excitation frequency is favourable to promote the decomposition of SiH4+H2 to produce atomic hydrogen and SiHx radicals. The influences of atomic hydrogen on structural properties and that of SiHx radicals on deposition rate of μc-Si:H thin films have been studied through Raman spectra and thickness measurements, respectively. It can be concluded that both the crystalline volume fraction and deposition rate are enhanced with the increase of plasma excitation frequency, which is in good accord with the OES results. By means of FTIR measurements, hydrogen contents of μc-Si:H thin films deposited at different plasma excitation frequency have been evaluated from the integrated intensity of wagging mode near 640 cm^-1. The hydrogen contents vary from 4% to 5%, which are much lower than those of μc-Si:H films deposited with RF-PECVD technique. This implies that μc-Si:H thin films deposited with VHF-PECVD technique usually have good stability under light-soaking. 相似文献
20.
The anisotropic properties of 1T- and 2H-TaS2 axe investigated by the density functional theory within the framework of full-potential linearized augmented plane wave method. The band structures of 1T- and 2H-TaS2 exhibit anisotropic properties and the calculated electronic specific-heat coefficient γ of 2H-TaS2 accords well with the existing experimental value. The anisotropic frequency-dependent dielectric functions including the effect of the Drude term are analysed, where the ε^xx(ω) spectra corresponding to the electric field E perpendicular to the z axis show excellent agreement with the measured results except for the ε1^xx(ω) of 1T-TaS2 below the energy level of 2.6 eV which is due to the lack of the enough CDW information for reference in our calculation. Furthermore, based on the values of optical effective mass ratio P of 1T and 2H phases it is found that the anisotropy in 2H-TaS2 is stronger than that in 1T-TaS2. 相似文献