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1.
采用固相反应法合成了一种Zr Cu Si As型准二维层状锰基化合物Th Mn Sb N.基于X射线粉末衍射的结构精修显示,该化合物属于P4/nmm空间群.其晶胞参数为a=4.1731?, c=9.5160?.电输运测量显示,该化合物电阻率随温度下降缓慢上升,且在16 K附近出现电阻率异常.与此同时,该材料的磁化率在同一温度附近出现异常,显示出类似磁性相变的行为.进一步的比热测量中没有观察到磁相变导致的比热异常.另外,低温下的比热分析显示,该材料的电子比热系数为γ=19.7 m J·mol–1·K–2,远高于其他同类锰基化合物.该结果与电输运测量中观察到的低电阻率行为相符,暗示Th Mn Sb N中费米面附近存在可观的电子态密度.基于对一系列Zr Cu Si As型化合物晶体结构细节的比较,分析了含有萤石型Th2N2层的系列化合物中导电层所受化学压力的不同作用形式. 相似文献
2.
We examine the profile of second harmonic generation (SHG) for GaAs/GaAlAs spherical quantum dots (QDs) of Woods-Saxon (WS) plus attractive inversely quadratic (AIQ) potential under the joint influence of additional factors (pressure and temperature) and structural parameters (strengths and radius). The energies and wave functions in GaAs/GaAlAs spherical QDs under WS-AIQ limiting potential are calculated using the parametric Nikiforov-Uvarov (NU) method. Depending on the calculated energies and corresponding wave functions, the SHG coefficient is examined by the iterative procedure in the density matrix method for this system. Finally, the calculated results display that a strong SHG coefficient response, and red shift or blue shift energy can be acquired by adjusting parameters. 相似文献
3.
Determination of the surface states from the ultrafast electronic states in a thermoelectric material 下载免费PDF全文
We reveal the electronic structure in Yb Cd2Sb2,a thermoelectric material,by angle-resolved photoemission spectroscopy(ARPES)and time-resolved ARPES(tr ARPES).Specifically,three bulk bands at the vicinity of the Fermi level are evidenced near the Brillouin zone center,consistent with the density functional theory(DFT)calculation.It is interesting that the spin-unpolarized bulk bands respond unexpectedly to right-and left-handed circularly polarized probe.In addition,a hole band of surface states,which is not sensitive to the polarization of the probe beam and is not expected from the DFT calculation,is identified.We find that the non-equilibrium quasiparticle recovery rate is much smaller in the surface states than that of the bulk states.Our results demonstrate that the surface states can be distinguished from the bulk ones from a view of time scale in the nonequilibrium physics. 相似文献
4.
采用密度泛函理论系统研究了硼烯-石墨烯异质结中缺陷态对体系电子结构特性的影响.发现缺陷态存在于石墨烯一侧时会破坏异质结结构;但缺陷态存在于硼烯一侧时异质结结构仍然会稳定存在,并且体系电子结构随缺陷态密度改变而发生明显变化:从无缺陷态时的金属特性变为多缺陷态时的半导体特性.常温下的分子动力学模拟进一步验证了相关体系的动力学稳定性. 相似文献
5.
Guangtao Duan Takuya Matsunaga Akifumi Yamaji Seiichi Koshizuka Mikio Sakai 《国际流体数值方法杂志》2021,93(1):148-175
Corrective matrix that is derived to restore consistency of discretization schemes can significantly enhance accuracy for the inside particles in the Moving Particle Semi‐implicit method. In this situation, the error due to free surface and wall boundaries becomes dominant. Based on the recent study on Neumann boundary condition (Matsunaga et al, CMAME, 2020), the corrective matrix schemes in MPS are generalized to straightforwardly and accurately impose Neumann boundary condition. However, the new schemes can still easily trigger instability at free surface because of the biased error caused by the incomplete/biased neighbor support. Therefore, the existing stable schemes based on virtual particles and conservative gradient models are applied to free surface and nearby particles to produce a stable transitional layer at free surface. The new corrective matrix schemes are only applied to the particles under the stable transitional layer for improving the wall boundary conditions. Three numerical examples of free surface flows demonstrate that the proposed method can help to reduce the pressure/velocity fluctuations and hence enhance accuracy further. 相似文献
6.
Li-Xiao Duan & Guo-Feng Zhang 《高等学校计算数学学报(英文版)》2021,14(3):714-737
The variants of randomized Kaczmarz and randomized Gauss-Seidel algorithms are two effective stochastic iterative methods for solving ridge regression
problems. For solving ordinary least squares regression problems, the greedy randomized Gauss-Seidel (GRGS) algorithm always performs better than the randomized Gauss-Seidel algorithm (RGS) when the system is overdetermined. In this paper, inspired by the greedy modification technique of the GRGS algorithm, we extend
the variant of the randomized Gauss-Seidel algorithm, obtaining a variant of greedy
randomized Gauss-Seidel (VGRGS) algorithm for solving ridge regression problems.
In addition, we propose a relaxed VGRGS algorithm and the corresponding convergence theorem is established. Numerical experiments show that our algorithms
outperform the VRK-type and the VRGS algorithms when $m > n$. 相似文献
7.
Semigroup Forum - Let $${\mathbb {F}}$$ be a field. The set $$M_{n}({\mathbb {F}})$$ of all $$n \times n$$ matrices over $${\mathbb {F}}$$ forms a monoid under usual matrix multiplication. We... 相似文献
8.
We conduct extensive research into the structures of BexZn1-xOO ternary alloys in a pressure range of 0-60GPa,using the ab initio total energy evolutionary algorithm and total energy calculations,finding several metastable structures.Our pressure-composition phase diagram is constructed using the enthalpy results.In addition,we calculate the electronic structures of the BexZn1-xOO structures and investigate the bandgap values at varying pressures and Be content.The calculated results show that the bandgap of the BexZn1-xOO ternary alloys increases with an increase in Be content at the same pressure.Moreover,the bandgap of the BexZn1-xOO ternary alloys increases with the increasing pressure with fixed Be content.At the same Be content,the formation enthalpy of the BexZn1-xOO ternary alloys first decreases,then increases with the increasing pressure. 相似文献
9.
10.
In this study, a series of tetrafluoroborates with non-π-conjugated [BF4] tetrahedra are investigated systematically by first-principles calculations. Theoretical studies demonstrate that tetrafluoroborates with alkali and/or alkaline-earth metals are more favorable for deep-ultraviolet transmission and are comparable to the classical deep-ultraviolet (deep-UV) material, MgF2. Furthermore, bandgap decrease with the increasing of ionic radii in alkali and/or alkaline-earth metals. Introducing highly polarizable cations with d10-configuration or cations with lone pair electrons into the structure will decrease the bandgaps. The birefringence and second harmonic generation effects are not large enough in tetrafluoroborates because polarizability anisotropy and hyperpolarizability in non-π-conjugated [BF4] tetrahedra are much smaller than those in π-conjugated groups. However, the second harmonic generation effect for [BF4] tetrahedra has a higher contribution in comparison with that due to birefringence. To effectively synthesize the borate fluorides or fluorooxoborates in the deep-UV region, raw materials with B−F bonds are preferred. 相似文献