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1.
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
2.
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
3.
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
4.
The electronic and optical properties of the cubic zinc-blende (ZB)
structured filled tetrahedral semiconductor α-LiZnN
under pressure are investigated by using \textit{ab initio} plane
wave pseudopotential density functional theory method within the
generalized gradient approximation (GGA). The electronic band
structure and the density of state under pressure are systematically
described. The basic optical constants, including the reflection and
absorption spectra, the energy-loss function, the complex refractive
index and the dielectric function, are calculated and analysed at
different external pressures. Our results suggested that the ZB
α-LiZnN is transparent in the partially
ultra-violet to the visible light region, and it seems that the
transparency is hardly affected by the pressure. 相似文献
5.
In the framework of density functional theory, using the plane-wave
pseudopotential method, the nitrogen vacancy ($V_{\rm N})$ in both
wurtzite and zinc-blende AlN is studied by the supercell approach.
The atom configuration, density of states, and formation energies of
various charge states are calculated. Two defect states are
introduced by the defect, which are a doubly occupied single state
above the valance band maximum (VBM) and a singly occupied triple
state below the conduction band minimum (CBM) for wurtzite AlN and
above the CBM for zinc-blende AlN. So $V_{\rm N}$ acts as a deep
donor in wurtzite AlN and a shallow donor in zinc-blende AlN. A
thermodynamic transition level $E({3 + } \mathord{\left/ {\vphantom
{{3 + } + }} \right. \kern-\nulldelimiterspace} + )$ with very low
formation energy appears at 0.7 and 0.6eV above the VBM in wurtzite
and zinc-blende structure respectively, which may have a wide shift
to the low energy side if atoms surrounding the defect are not fully
relaxed. Several other transition levels appear in the upper part of
the bandgap. The number of these levels decreases with the structure
relaxation. However, these levels are unimportant to AlN properties
because of their high formation energy. 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.
A novel yellow emitting phosphor Dy3+, Bi3+ co-doped YVO4 potentially for white light emitting diodes 下载免费PDF全文
Novel Y1 x yVO4:xDy3+,yBi3+(0.01 ≤ x ≤ 0.05,0 ≤ y ≤ 0.20) phosphors for light emitting diode(LED) were successfully synthesised by solid-state reaction.The calculation results of electronic structure show that YVO4 has a direct band gap with 3 eV at G.The top of the valence band is dominated by O 2p state and the bottom of the conduction band is mainly composed of O 2p and V 3d states.An efficient yellow emission under near-ultraviolet(365 nm) excitation is observed.Compared with the pure YVO4:Dy3+ samples,the Dy3+,Bi3+ co-doped samples show a more intensive emission peak(at 574 nm) and a new broad emission band(450-770 nm),due to the 4F9/2 6H13/2 transition of Dy3+ and the emission of the VO3 4 Bi3+ complex respectively.The optimum chromaticity index of Y1 x yVO4:xDy3+,yBi3+(0.01 ≤ x ≤ 0.05,0 ≤ y ≤ 0.20) is(0.447,0.497),which indicates that YVO4:Dy3+,Bi3+ has higher colour saturation than the commercial phosphor YAG:Ce3+.The effects of concentration of Dy3+,Bi3+,electric states and the photoluminescence properties are discussed in details. 相似文献
8.
First-principles calculations of structure and high pressure phase transition in gallium nitride 下载免费PDF全文
The phase transitions of semiconductor GaN from the Wurtzite (WZ)
structure and the zinc-blende (ZB) structure to the rocksalt (RS)
structure are investigated by using the first-principles plane-wave
pseudopotential density functional method combined with the
ultrasoft pseudopotential scheme in the generalized gradient
approximation (GGA) correction. It is found that the phase
transitions from the WZ structure and the ZB structure to the RS
structure occur at pressures of 46.1 GPa and 45.2 GPa, respectively.
The lattice parameters, bulk moduli and their pressure derivatives of
these structures of GaN are
also calculated. Our results are consistent with available
experimental and other
theoretical results. The dependence of the normalized formula-unit volume
$V/V_{0 }$ on pressure $P$ is also successfully obtained. 相似文献
9.
Integrated silicon-based suspended racetrack micro-resonator for biological solution sensing with high-order mode 下载免费PDF全文
A biological sensing structure with a high-order mode ($\mathrm{E}_{21}^{y}$) is designed, which is composed of a suspended racetrack micro-resonator (SRTMR) and a microfluidic channel. The mode characteristics, coupling properties, and sensing performances are simulated by using the finite element method (FEM). To analyze the mode confinement property, the confinement factors in the core and cladding of the suspended waveguide for the $\mathrm{E}_{11}^{x}$, $\mathrm{E}_{11}^{y}$, and $\mathrm{E}_{21}^{y}$ are calculated. The simulation results show that the refractive index (RI) sensitivity of the proposed sensing structure can be improved by using the high-order mode ($\mathrm{E}_{21}^{y}$). The RI sensitivity for the $\mathrm{E}_{21}^{y}$ mode is ~ 201 nm/RIU, which is twice to thrice higher than those for the $\mathrm{E}_{11}^{x}$ mode and the $\mathrm{E}_{11}^{y}$ mode. Considering a commercial spectrometer, the proposed sensing structure based on the SRTMR achieves a limit of detection (LOD) of ~ 4.7×10-6 RIU. Combined with the microfluidic channel, the SRTMR can possess wide applications in the clinical diagnostic assays and biochemical detections. 相似文献
10.
Absorption spectra of β -carotene in 31 solvents
are measured in ambient conditions. Solvent effects on the 0--0 band
energy, the bandwidth, and the transition moment of the S0 →
S2 transition are analysed. The discrepancies between published
results of the solvent effects on the 0--0 band energy are
explained by taking into account microscopic solute-solvent
interactions. The contributions of polarity and polarizability of
solvents to 0--0 band energy and bandwidth are quantitatively
distinguished. The 0--0 transition energy of the S2 state at the gas
phase is predicted to locate between 23000 and 23600~cm-1. 相似文献
11.
为了研究氢化非晶硅薄膜的稳定性,我们设计了一个在原子氢气氛中热退火的同时进行光诱导退火的实验(TLAH)。实验装置是由传统的微波电子回旋共振化学气相沉积系统改造而成为热丝辅助微波电子回旋共振化学气相沉积系统。为了对这一退火方法进行比较,对样品还进行了热退火、热退火同时进行光诱导退火。同时,为了定量地分析光电导衰退,我们假设光电导衰退遵循扩展指数规律:1/σph=1/σs-(1/σs-1/σ0)exp[-(t/τ)β],这里扩展指数参数β 和时间常数 τ 可从与 lnt 的线性关系中截距和斜率得到, 式中光电导饱和值σs可以通过在对数坐标系中表示的光电导和光照时间关系进行高斯拟合得到。实验结果显示:TLAH 方法可以提高氢化非晶硅薄膜的稳定性、改善其微结构和光电特性,同时还发现,光学带隙明显减小、荧光光谱显著地朝着低能方向移动。 相似文献
12.
Effect of Dy substitution on magnetic properties and magnetocaloric effects of Tb6Co1.67Si3 compounds 下载免费PDF全文
The magnetic and magnetocaloric properties of(Tb1-xDyx) 6 Co 1.67 Si 3(0 ≤ x ≤ 0.8) have been experimentally investigated.The compounds exhibit a Ce6Ni2Si3-type hexagonal structure and undergo a second-order magnetic transition.The Curie temperature decreases from ~ 187 K to 142 K as the content of Dy grows from 0 to 0.8.The maximal magnetic entropy change,for a field change of 0-5 T,varies between ~ 6.2 and ~ 7.4 J/kg.K,slightly decreasing when Dy is introduced.The substitution of Dy leads to a remarkable increase in refrigeration capacity(RC).A large RC value of ~ 626 J/kg is achieved for x = 0.4 under a field change of 0-5 T. 相似文献
13.
Zi-Hao Chen 《中国物理 B》2023,32(1):17301-017301
The Ga$_{2}$O$_{3}$ films are deposited on the Si and quartz substrates by magnetron sputtering, and annealing. The effects of preparation parameters (such as argon-oxygen flow ratio, sputtering power, sputtering time and annealing temperature) on the growth and properties ($e.g.$, surface morphology, crystal structure, optical and electrical properties of the films) are studied by x-ray diffractometer (XRD), scanning electron microscope (SEM), and ultraviolet-visible spectrophotometer (UV-Vis). The results show that the thickness, crystallization quality and surface roughness of the $\beta $-Ga$_{2}$O$_{3}$ film are influenced by those parameters. All $\beta $-Ga$_{2}$O$_{3 }$films show good optical properties. Moreover, the value of bandgap increases with the enlarge of the percentage of oxygen increasing, and decreases with the increase of sputtering power and annealing temperature, indicating that the bandgap is related to the quality of the film and affected by the number of oxygen vacancy defects. The $I$-$V$ curves show that the Ohmic behavior between metal and $\beta $-Ga$_{2}$O$_{3}$ films is obtained at 900 ${^\circ}$C. Those results will be helpful for the further research of $\beta $-Ga$_{2}$O$_{3}$ photoelectric semiconductor. 相似文献
14.
Relativistic calculations on the transition electric dipole moments and radiative lifetimes of the spin-forbidden transitions in the antimony hydride molecule 下载免费PDF全文
Calculations on the spectroscopic constants and transition properties of the first three states (${\rm a}^{1}\Delta $, ${\rm b}^{1}\Sigma^{+}$, and X$^{3}\Sigma^-$) of the SbH molecule were performed under the relativistic framework using the exact two-component Hamiltonian (X2C). The potential energy curves in the Franck-Condon region were computed and compared with the previous values. Furthermore, the transition dipole moments for the weak spin-forbidden transitions (${\rm b}0^{+}$-X$_{1}0^{+}$, ${\rm b}0^{+}$-X$_{2}$1, X$_{1}0^{+}$-X$_{2}$1, and X$_{2}$1-${\rm a}$2) were reported. The spontaneous radiative lifetime of the ${\rm b}^{1}\Sigma^{+}$ ($\upsilon '=0$) state was calculated as 163.5 $\pm$ 7.5 μs, which is in reasonable agreement with the latest experimental value of 173 $\pm$ 3 μs. The spontaneous radiative lifetimes of the X$_{2}$1 ($\upsilon '=0$) state and the ${\rm a}$2 ($\upsilon '=0$) state were calculated to be 48.6 s and $\sim 8 $ ms, respectively. Our study is expected to be a benchmark transition property computation for comparison with other theoretical and experimental results. The datasets presented in this paper, including the transition dipole moments, are openly available at https://dx.doi.org/10.11922/sciencedb.j00113.00018. 相似文献
15.
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
16.
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
17.
The results of first-principles theoretical study of the structural, electronic and optical properties of beryllium monochalcogenides BeTe, BeSe and BeS, performed using the full potential linearized augmented plane wave (FP-LAPW) method are presented. The calculated structural parameters and band gaps compare very well with previous theoretical results. The trends of the band gap pressure coefficients and volume deformation potentials for these II-VI compounds are investigated. The linear pressure coefficients for the
X and
band gaps increase with decrease in anion atomic weight. The dependence of the direct and indirect band gaps on the relative change of lattice constant are found to follow almost the same type of trends in each of these compounds. The volume deformation potential (
) for the direct (
) and indirect (
) gaps are positive, but negative for the indirect (
) gap. Furthermore,
, for
transitions decreases with increase in anion atomic number whereas
, increases. The optical properties have also been calculated. From the reflectivity spectra, the compounds will be useful for optical applications. The variation of the band gaps with respect to the application of pressure and the origin of some of the peaks in the optical spectra are discussed in terms the calculated electronic structure.Received: 26 September 2003, Published online: 18 June 2004PACS:
71.15.Ap Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.) - 71.15.Mb Density functional theory, local density approximation, gradient and other corrections - 71.20.Nr Semiconductor compounds 相似文献
18.
Large scale, high density boron carbide nanowires have been synthesized by using an improved carbothermal reduction method with B/B203/C powder precursors under an argon flow at 1100℃. The boron carbide nanowires are 5-10 μm in length and 80-100 nm in diameter. Transmission electron microscopy (TEM) and selected area electron diffraction (SAED) characterizations show that the boron carbide nanowire has a B4C rhombohedral structure with good crystallization. The Raman spectrum of the as-grown boron carbide nanowires is consistent with that of a B4C structure consisting of B11C icosahedra and C-B-C chains. The room temperature photoluminescence spectrum of the boron carbide nanowires exhibits a visible range of emission centred at 638 nm. 相似文献
19.
Effects of Nd-doping on the magnetic properties and magnetocaloric effects (MCEs) of NdxLa1-xFe11.5Al1.5 have been investigated. Substitution of Nd leads to a weakening of the antiferromagnetic (AFM) coupling and an enhancement of the ferromagnetic (FM) coupling. This in turn results in a complex magnetic behaviour for Nd0.2La0.8Fe11.5Al1.5 characterized by the occurrence of two phase transitions at ~188 K (PM AFM) and ~159 K (AFM-FM). As a result, a table-like MCE (9 J/kg.K) is found in a wide temperature range (160-185 K) for a field change of 0-5T around the transition temperature, as evidenced by both the magnetic and calorimetric measurements. Based on the analysis of low-temperature heat capacity, it is found that the AFM-FM phase transition modifies the electron density significantly, and the major contribution to the entropy change comes from the electronic entropy change. 相似文献
20.
This paper reports that single-phase γ-Y2Si2O7 is prepared via a sufficient blending and cold-pressed sintering technique from Y2O3 powder and SiO2 nanopowder. It studies the dielectric properties of γ-Y2Si2O7 as a function of the temperature and frequency. The γ-Y2Si2O7 exhibits low dielectric loss and non-Debye relaxation behaviour from 25 to 1400℃ in the range of 7.3-18 GHz. The mechanism for polarization relaxation of the as-prepared γ-Y2Si2O7 differing from that of SiO 2 is explained. Such particular dielectric properties could potentially make specific attraction for extensive practical applications. 相似文献