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1.
There are two possible configurations for H2O, linear(D∞h) or bent(C2v). For a C2v′, the three bands ν1′ ν2 and ν3 should appear in both Raman and infrared. For a D∞h. however, the ν1, band should appear in only Raman and the ν2 and ν3 bands, in only infrared, that is, a principle of mutual exclusion of Raman and infrared should hold. The present author concludes that H2X and D2X(X=O, S, Se, Te) have a linear D∞h. structure, since the obtained spectra show mutual exclusion of Raman and infrared.  相似文献   

2.
The improved perturbation formulas of the spin Hamiltonian parameters (zero-field splitting D and g factors) for a 3d5 ion in trigonally distorted tetrahedra are constructed from the cluster approach by including both the crystal-field and charge-transfer contributions. These formulas are applied to the studies of the local structures and the electron paramagnetic resonance (EPR) spectra for Fe3+ in CdX (X = S, Se, Te). The impurity Fe3+ is found not to occupy exactly the host Cd2+ sites but to experience the small outward shifts 0.014 and 0.006 Å away from the ligand triangles along the C3 axis in CdS and CdSe, respectively. The charge-transfer contributions to the spin Hamiltonian parameters are important and increase significantly with increasing atomic number of the ligand (i.e., S2? < Se2? < Te2?) arising from the decreases of charge-transfer energy levels and the increases of ligand spin–orbit coupling coefficients. The results are discussed.  相似文献   

3.
Muonium, with a positive muon as the nucleus is considered a light isotope of hydrogen displaying a close chemical analogy to this atom. It offers a unique opportunity to study the behaviour of hydrogen in diamond at very low concentrations. The mass difference, however, implies that dynamical effects will be distinct. The bond centred muonium (Mu BC ) state in diamond is easily observed and there is a very good correlation between theoretical and experimental hyperfine parameters (Schneider et al., Phys. Rev. Lett. 71(4):557–560, 1993). Curiously, despite its predicted stability, the bond centred hydrogen state has not yet been observed in diamond. Following the discovery of hydrogen dopant states in certain wide band gap metal oxides, and the possibility of hydrogen related molecular dopants in diamond, the study of hydrogen in diamond is important. Although it is evident from its hyperfine parameters that Mu BC is not a shallow donor, the question still arises as to where the Mu BC state in diamond might lie in the band gap. Accordingly, measurements of the high temperature stability of Mu BC have been performed in a search for its possible ionization. The results are consistent with such an ionization, as the disappearance of Mu BC polarisation (setting in near 1000 K) is correlated with the slight increase in the population of the diamagnetic μ+ species.  相似文献   

4.
本文用B3LYP方法,相对论有效实势,其中铝原子用6-311 G(d,p)基组,其它用sddall基组分别对AlM(M=O,S,Se,Te,Po)分子进行了优化计算,得出了它们的平衡结构和双原子分子光谱常数.计算结果表明:它们的基态结构分别为AlO(2Σ),AlS(2Σ),AlSe(2Σ),AlPo(2Σ),其中AlO和AlS的计算数据与实验结果是一致的.氧簇元素原子与铝结合的中性双原子分子的平衡距离,随原子序数的增加而增长,离解能随原子序数的增加而减小,但它们都能形成稳定的双原子中性分子.它们的谐振频率随原子序数的增加而减小,它们的最低空轨道和最高占据轨道能量随原子序数的增加而略有增加,但变化不大.其能隙随原子序数的增加而略有增加.本文从理论上系统地研究了氧簇元素的原子(包括放射性较强,不太稳定的Po)与铝原子形成的中性双原子分子的光谱和分析势能函数.  相似文献   

5.
Si3Xn (X=C,O,N;n=1,2)团簇的密度泛函研究   总被引:1,自引:0,他引:1  
使用密度泛函理论(DFT)的杂化密度泛函B3LYP方法在6-31G*基组水平上对Si3Xn(X=C,O,N;n=1,2)团簇各种可能的构型进行几何结构优化,预测了各团簇的最稳定结构.并对最稳定结构的电子结构、振动特性、成键特性和电荷特性等进行了理论研究.结果表明团簇的几何结构都是平面结构,通常Si3X2出现是Si-X键,较少出现X-X键;而Si3X中出现Si-X键和Si-Si键共存,Si3Xn(X=C,O,N;n=1,2)团簇的电荷布局分布表明这种电荷转移的作用使得团簇中所有X原子呈负电性,Si原子显正电性.处于不同位置的Si原子呈不同大小布局数,而且由于Si3X2的对称性,2个X负电性相同.  相似文献   

6.
采用新近发展的全势能线性缀加平面波((L)APW) 局域轨道(lo)和广义梯度近似(GGA)密度泛函方法计算了Y(Fe,M)12化合物(M=Nb,Si)的电子结构,得到了相应的总态密度和局域态密度,并分析了替代原子与替代晶位不同引起态密度的变化。根据计算结果预测的居里温度变化与实验结果基本一致。  相似文献   

7.
张建新  高爱华  郭学锋  任磊 《物理学报》2013,62(17):178101-178101
研究了铸态Mg-Sn-Si合金中Mg2(Si,Sn)复合相的结构、 特性以及该相对Mg-Sn-Si合金变质作用的影响. 结果表明: Sn原子能取代Mg2Si中的部分Si生成Mg2(Si,Sn)复合相, 该三元相与Mg2Si, Mg2Sn相的结构相同, 属于面心立方结构, Mg2(Si,Sn)相的元素含量并不固定, 在Si富集区形成的Mg2(Si,Sn)相中, Si元素含量高, 在Si贫乏区形成的Mg2(Si,Sn)相中, Si元素含量低. Si含量较多的Mg2(Si,Sn)相性能与Mg2Si相接近, Sn含量较多的Mg2(Si,Sn)相性能与Mg2Sn相接近, 实验中发现Mg2(Si,Sn)复合相的纳米硬度、 弹性模量与维氏硬度等物理性能介于Mg2Si与Mg2Sn之间, Mg2(Si,Sn)相对汉字状Mg2Si相的变质处理起到桥梁作用. 关键词: Mg-Sn-Si合金 2Si')" href="#">Mg2Si 2Sn')" href="#">Mg2Sn 2(Si,Sn)复合相')" href="#">Mg2(Si,Sn)复合相  相似文献   

8.
马爽  乌仁图雅  特古斯  武晓霞  管鹏飞  那日苏 《物理学报》2017,66(12):126301-126301
以密度泛函理论为基础,使用投影缀加波方法、VASP程序包研究了FeMnP_(1-x)T_x(T=Si,Ga,Ge)化合物的力学性质,结果表明FeMnP_(1-x)Ga_x化合物的晶格参数、弹性常数和电子结构与FeMnP_(1-x)Ge_x化合物比较接近,同时该化合物在力学上稳定,是预期具有较大的磁熵变和高磁热效应的材料.依据Pugh判据,FeMnP_(0.67)T_(0.33)(T=Si,Ga,Ge)化合物具有良好的延展性,三者之中FeMnP_(0.67)Ga_(0.33)韧性最好,FeMnP_(0.67)Si_(0.33)韧性相对较差,说明Ga替代P可改善此类化合物的机械性能.最后从化合物体系电子总态密度随不同掺杂T原子的演化规律解释了自洽计算得到的弹性常数的变化规律.  相似文献   

9.
Abstract

The nodal-line semimetals are new and very promising materials for technological applications. To understand their structural, mechanical, lattice dynamical and thermal properties in detail, we have investigated theoretical study of ZrXY (X = Si,Ge; Y = S,Se) using Density Functional Theory for the first time. Obtained lattice parameters are in excellent agreement with previous experimental data. These nodal-line semimetals obey the mechanical stability conditions for tetragonal structure. We obtain Bulk modulus, Shear modulus, Poisson’s ratio, Pugh ratio, sound velocities and thermal conductivity using elastic constant. All the materials behave in brittle manner. Poisson’s ratio data and Bader charge analysis results indicate that the ionic bonding characters are dominant. Next, the lattice dynamical properties are calculated. Phonon density of states shows that nodal-line semimetals ZrXY are also dynamically stable in the tetragonal structure. Raman and IR active phonon modes are determined. Highest optical mode at gamma point corresponds to A2u (IR active) and Eg (Raman active) modes for ZrXSe and ZrXS, respectively. Based on phonon density of states, thermal properties such as Helmholtz free energy, entropy, heat capacity at constant volume and Debye temperature are also presented and discussed.  相似文献   

10.
欧阳钟文  饶光辉 《中国物理 B》2013,22(9):97501-097501
Our recent studies of the crystal structures, phase transitions, and magnetic properties of intermetallic compounds R5M4 (R = rare earths; M = Si, Ge) are reviewed briefly. First, crystal structures, phase relationships, and magnetic properties of several 5:4 compounds, including Nd5Si4xGex , Pr5Si4xGex, Gd5xLaxGe4,La5Si4, and Gd5Sn4 , are presented. In particular, the canted spin structures as well as the magnetic phase transitions in Pr5Si2Ge2 and Pr 5 Ge 4 investigated by neutron powder diffractions and small-angle neutron scattering are reviewed. Second, the crystal structures and magnetic properties of the most studied compounds Gd5(Si,Ge)4 are summarized. The focus is on the parent compound Gd5Ge4 , which is an amazing material exhibiting magnetic anisotropy, angular dependent spin-flop transition, metastable magnetic response, Griffiths-like phase, thermal effect under pulsed fields, antiferromagnetic and ferromagnetic resonances, pronounced effects of impurities, and high-field induced magnetic transitions.  相似文献   

11.
利用基于密度泛函的第一性原理,计算了高压下钡的硫化物(BaS、BaSe和BaTe)的结构相变和光学性质。计算结果表明,这些化合物的压致结构相变是从NaCl型结构转变为CsCl型结构;对于结构转变压力和金属化转变压力,BaS为8.57 GPa和45.4 GPa,BaSe为7.44 GPa和36.5 GPa,BaTe则分别为5.67 GPa和16.7 GPa。光学性质计算结果显示:随着压力的增加,静态介电常数ε0不断增加,介电常数虚部ε2的峰值向高能方向移动(蓝移)。  相似文献   

12.
The newly developed full-potential linearized augmented plane wave (LAPW) and local orbitals (lo) based on standard APW methods are briefly introduced, and the structure and magnetic properties of R(Fe, Si)12 compounds (R = Y, Nd) are calculated using the method. The distribution of Si at different sites is analyzed based on total energy of one crystal unit with structure having been optimized. The characters of magnetic moments, total density of states (TDOS) and partial density of states (PDOS) for different crystal sites Si occupies are obtained and analyzed. The results show that the total magnetic moments of RFe10Si2 (R = Y, Nd) are larger than those of RFe10M2 (M = Ti, V, Cr, Mn, Mo and W) and the hybridization mechanism is seen as follows. Si(8j) reduce the magnetic moments of Fe at three sites, however, Si(8f) mainly reduce the magnetic moments of Fe(8i) and Fe(8j) atoms. The Curie temperature is markedly enhanced by the introduction of Si atoms according to spin fluctuation of DOS at Fermi level.  相似文献   

13.
胡自玉  万平玉  侯志灵  邵晓红 《中国物理 B》2012,21(12):126803-126803
The first-principles calculations are performed to investigate the adsorption of O2 molecules on an Sn(111) 2×2 surface. The chemisorbed adsorption precursor states for O2 are identified to be along the parallel and vertical channels, and the surface reconstructions of Sn(111) induced by oxygen adsorption are studied. Based on this, the adsorption behaviours of O2 on X(111) (X=Si, Ge, Sn, Pb) surfaces are analysed, and the most stable adsorption channels of O2 on X(111) (X=Si, Ge, Sn, Pb) are identified. The surface reconstructions and electron distributions along the most stable adsorption channels are discussed and compared. The results show that the O2 adsorption ability declines gradually and the amount of charge transferred decreases with the enhancement of metallicity.  相似文献   

14.
采用高温固相法合成了红色长余辉材料Y2O2S : Eu, Si, M(M=Mg,Ca,Sr,Ba),利用X晶体衍射、发光光谱、热释光测量等对材料的性能进行了表征。结果分析表明:Y2O2S : Eu,Si,M(M=Mg,Ca,Sr,Ba)长余辉材料的最大荧光发射和余辉发射峰完全一致都位于627 nm, 产生红光发射,是典型的Eu3+离子的5D0-7F2跃迁。激发停止后,能够产生较好的余辉性能。碱土金属离子能够增强其荧光发射峰强度并对余辉性能有一定促进作用,其中以Mg2+最好,其次是Ba2+。  相似文献   

15.
Using binary and ternary chalcogenide nanoparticle solutions as precursors, a bi‐layered CZTSSe film is formed after being annealed in selenium atmosphere. Based on the CZTSSe film, a high efficiency thin‐film photovoltaic device (9.02% conversion efficiency) is made. Detailed characterizations of the device's performance and composition from XPS depth profiling are presented, and based on the results we discuss possible areas for further efficiency improvement. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)  相似文献   

16.
We first recall the main linear optical properties of semiconductor-doped glasses in the strong confinement regime. We then discuss the origin of the photodarkening effect and its consequences on the luminescence and absorption spectra. Photodarkening and, at high excitation intensity, Auger processes strongly modify carrier recombination as studied by time-resolved luminescence measurements. This is further supported by using nonlinear optical techniques such as optical phase conjugation. We finally recall the origin of the nonlinear response of such media in the resonant regime and the size dependence of the corresponding figure of merit.  相似文献   

17.
The spin Hamiltonian parameters g and A for copper(II) in CuX4 (X = N, S, Cl and Br) tetrahedrons are theoretically investigated within a uniform model by utilizing the perturbation method and cluster approach for 3d9 ions suffering D2d symmetry in view of host structures and angular distortions in terms of a single parameter β. For all the studied polymers, the isotropy of g tensors gav and the hyperfine structure constant component A are found, respectively, to undergo an increasing and decreasing trend with the enlarging average X–Cu–X angle β, while the obtained cubic crystal field parameter Dq and isotropic Fermi contact constant κ are experiencing a declining and growing tendency with the rising Cu–X bond length, respectively. The critical angle βc is concluded locating in the range of 109.471°–120° in which the g-isotropy value would reach the maximum, while the hyperfine structure factor might vanish that needs to be verified in future X-ray and EPR experiments. This work would be beneficial to the establishment of complete EPR and structure diagram for CuX4 complexes and the synthesis of new compounds possessing novel physical and chemical properties.  相似文献   

18.
19.
20.
The newly developed full-potential linearized augmented plane wave (LAPW) and local orbitals (lo) based on standard APW methods are briefly introduced, and the structure and magnetic properties of R(Fe, Si)12 compounds (R = Y, Nd) are calculated using the method. The distribution of Si at different sites is analyzed based on total energy of one crystal unit with structure having been optimized. The characters of magnetic moments, total density of states (TDOS) and partial density of states (PDOS) for different crystal sites Si occupies are obtained and analyzed. The results show that the total magnetic moments of RFe10Si2 (R = Y, Nd) are larger than those of RFe10 M 2 (M = Ti, V, Cr, Mn, Mo and W) and the hybridization mechanism is seen as follows. Si(8j) reduce the magnetic moments of Fe at three sites, however, Si(8f) mainly reduce the magnetic moments of Fe(8i) and Fe(8j) atoms. The Curie temperature is markedly enhanced by the introduction of Si atoms according to spin fluctuation of DOS at Fermi level.  相似文献   

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