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1.
采用密度泛涵理论(density functional theory, DFT)中的广义梯度近似(generally gradient approximation, GGA)对富勒烯C72和内掺金属La富勒烯La2@C72三种同分异构体的几何结构和电子结构进行研究.发现在C72的三种同分异构体中,满足独立五边形规则(isolated-pentagon-rule,IPR)的C72(D6d<
关键词:
72')" href="#">C72
2@C72')" href="#">La2@C72
密度泛涵理论
几何结构
电子结构 相似文献
2.
3.
4.
5.
采用密度泛函理论中的广义梯度近似对Ni@C20H20的几何结构、成键和电磁性质进行密度泛函计算研究.结构优化发现位于偏离笼子中心三种位置处的Ni原子优化之后均回到笼子中心.结合能和能隙分析表明C20H20的中心位置是Ni原子热力学和动力学最稳定的位置.成键分析表明:Ni原子位于C20H20中心时,和C原子之间几乎没有相互作用,保持自己的孤立状态.电磁分析表明:原子磁矩为2关键词:
20H20')" href="#">C20H20
20H20')" href="#">Ni@C20H20
几何结构
成键
电磁性质
密度泛函理论 相似文献
6.
7.
采用密度泛函理论(DFT)的B3P86方法和相对论有效原子实势理论模型(RECP),对BH2,BH2+和BH2-分子进行了优化,得到这些分子基态的电子状态分别是2A′,3A′,3A″. 计算也得到了BH2的分子结构和势能函数,它的离解能是7.752eV,BH2分子具有C2V关键词:
2')" href="#">BH2
分子结构
势能函数 相似文献
8.
用金属离子注入方法在锐钛矿TiO2薄膜中掺杂了V+,采用全势线性缀加平面波方法计算了锐钛矿TiO2及V+掺杂TiO2超原胞的电子结构,通过紫外-可见吸收光谱测试方法检测了注入不同剂量的V+对TiO2薄膜吸收光谱的影响.理论计算和实验结果表明,锐钛矿TiO2薄注入V+后,带隙宽度变小,吸收光谱发生红移,并且TiO
关键词:
+注入')" href="#">V+注入
2')" href="#">TiO2
全势线性缀加平面波方法
能带结构 相似文献
9.
通过采用密度泛函理论对Sc2,Y2和La2基本性质的计算,选择在较优理论水平下系统地研究了Scn, Yn和Lan(n=2—10)团簇的几何结构、稳定性、电子性质和磁性及其随团簇尺寸的变化趋势.此同族三种团簇的稳定性由原子密堆集几何结构效应决定,幻数均表现出一致的结果.Lan团簇的能隙比
关键词:
n')" href="#">Scn
n和Lan团簇')" href="#">Yn和Lan团簇
密度泛函理论
电子性质
磁矩 相似文献
10.
采用基于密度泛函理论的平面波赝势方法对SnO2:F体系的电子结构进行了第一性原理模拟计算.用广义梯度近似方法优化SnO2:F体系的晶胞结构,计算了体系基态总能.通过确定F掺杂对O的优先替代位置,计算了SnO2:F的能带结构、态密度、分波态密度.分析了F掺杂对SnO2晶体的电子结构和晶体性质及光学吸收边的影响,从理论上得出光学吸收边发生蓝移.对不同掺杂量的体系电子结构进行了分析.
关键词:
F掺杂
2')" href="#">SnO2
电子结构
态密度 相似文献
11.
利用红外光源浮区法生长出大尺寸、高质量的磁失措自旋冰化合物Dy2Ti2O7单晶体.X射线衍射实验证实晶体具有面心立方结构,空间群为Fd3m,晶胞参数a=1.0112(2) nm,[111]和[400]方向X射线衍射摇摆曲线半高宽分别仅为0.07°和0.05°.直流磁化率与温度关系测量给出晶体的Van Vleck顺磁因子为2.46×10-5 m3/mol,有效磁矩μeff=10.24(4)μB,Cure-Weiss温度ΘCW=1.1 K,揭示Dy2Ti2O7具有弱的铁磁性.对磁性起源的综合分析表明,该自旋冰晶体磁性质主要来源于磁偶极相互作用,且相关最近邻长程偶极相互作用能量标度Dnn=3.00 K.
关键词:
2Ti2O7')" href="#">Dy2Ti2O7
浮区法晶体生长
关联电子系统
自旋冰 相似文献
12.
The spin Hamiltonian parameters (g factors, hyperfine structure constants and zero-field splittings D and E) and local structures for Mn2+ and Ni2+ in [Zn(en)3](NO3)2 single crystal are theoretically investigated from the perturbation calculations for trigonally distorted 3d5 and trigonally (or orthorhombically) distorted 3d8 cluster. The trigonal Mn2+ and Ni2+ centres are found to undergo the moderate angular variations Δβ of 4.5° and 5.2°, respectively, related to host Zn2+ site due to size mismatch. The orthorhombic Ni2+ centre shows the relative axial elongation ratio ρ (≈ 2.5%) and the relative perpendicular bond length variation ratio τ (≈0.2%). For Mn2+ centre, the contributions to g-shifts ΔgCT (or hyperfine structure constants ACT and zero-field splitting DCT) from charge-transfer (CT) mechanism are opposite in sign and five times (or 5% and 8%) in magnitude compared with those from crystal-field (CF) mechanism. For the trigonal Ni2+ centre, ΔgCT (or DCT) are the same (or opposite) in sign and 17% (or 2%) in magnitude related to those from CF mechanism. For the orthorhombic Ni2+ centre, ΔgCT and ECT (or DCT) are same (or opposite) in sign and 16% and 48% (or 442%) in magnitude with respect to those from the CF mechanism. The signs and magnitudes of the trigonal distortion angles δβ (≈ ?0.3 and 0.4°) related to an ideal octahedron and the local angular variations Δβ related to the host bond angle are suitably illustrated by those of the axial distortion degree (ADD) and the angular variation degree (AVD) of the systems, respectively. 相似文献
13.
119Sn Mössbauer spectrometry has been carried out on Ni–Sn alloys (Ni3Sn LT, Ni3Sn2 LT and Ni3Sn4) and combined with ab initio calculations. Lithium insertion/extraction mechanisms of the most interesting compound (Ni3Sn4) have been studied from 119Sn Mössbauer measurements. The first discharge shows a plateau close to 0.0 V, which can be attributed to the formation of the Li7Sn2 alloy. 相似文献
14.
通过X射线衍射、磁测量及正电子湮没谱等手段研究了Tb2AlFe16-xMnx(x=1—8)化合物的结构和磁性.X射线衍射研究结果表明Tb2AlFe16-xMnx化合物具有六角相的Th2Ni17型结构.室温下的正电子湮没实验研究表明,Mn对Fe的替代导致化合物中的铁磁相互作用减弱,并且化合物中存在着较强烈的磁弹耦合效应.磁测量研究结果表明,Mn的替代导致Tb2AlFe16-xMnx化合物的居里温度及自发磁化强度急剧下降.
关键词:
2AlFe16-xMnx化合物')" href="#">Tb2AlFe16-xMnx化合物
磁弹耦合效应
居里温度 相似文献
15.
Ni48Mn39Sn13-xGex (x?=?1, 2) Heusler alloys have been prepared, and the martensitic phase transition (MPT), magnetocaloric effect and exchange bias (EB) have been explored. At room temperature, the structure of both samples presents L21 type, and the MPT shifts to a higher temperature, while the Curie temperature (TC) of the austenitic phase decreases with the increase of the Ge content. The maximum magnetic entropy change of Ni48Mn39Sn13-xGex with x?=?2 reaches about 14.67?J/kg?K under the magnetic field of 5?T during reverse MPT. In addition, an interesting phenomenon is the enhancement of EB with the increase of the Ge content, especially the abnormal presence of the double-shifted hysteresis loop has been realized in Ni48Mn39Sn13-xGex with x?=?2, which can be interpreted by the fact that the antiferromagnetic (AFM) regions couple with proximal ferromagnetic (FM) regions in the opposite way at low temperature. 相似文献
16.
R. Fleischer 《The European Physical Journal C - Particles and Fields》2007,51(4):849-858
The decay B0
d→D+D- offers an interesting probe of CP violation, but it requires control of penguin effects, which can be done through B0
s→D+
sD-
s by means of the U-spin flavour symmetry of strong interactions. Recently, the Belle collaboration reported indications of
large CP violation in the B0
d decay, which were, however, not confirmed by BaBar, and first signals of the B0
s channel were observed at the Tevatron. In view of these developments and the quickly approaching start of the LHC, we explore
the allowed region in observable space for CP violation in B0
d→D+D-, perform theoretical estimates of the relevant hadronic penguin parameters and observables, and we address questions both
about the most promising strategies for the extraction of CP-violating phases and about the interplay with other measurements of CP violation and the search for new physics. As far as the latter aspect is concerned, we point out that the B0
q→Dq
+D-
q system provides a setting for the determination of the B0
q–B̄0
q mixing phases (q∈{d,s}) that is complementary to the conventional B0
d→J/ψKS and B0
s→J/ψφ modes with respect to possible new-physics effects in the electroweak penguin sector. 相似文献
17.
为了描述在晶体生长阶段掺入[Fe(CN)6]4-的立方体AgCl微晶中 光电子的产生与 衰减过程,建立了一种由三个固有中心和一个浅电子陷阱(SETs)组成的动力学模型,并引出一组微分方程.通过求解微分方程得到与实验结果相符合的光电子衰减曲线及其寿命.调整相 关模拟参数,于常温下得到由[Fe(CN)6]4-引入的SETs阱深为0.1 15eV,电子俘获截面为2.136×10-17cm2.
关键词:
光电子
浅电子陷阱
俘获截面
AgCl微晶 相似文献
18.
ABSTRACTThe first principles calculations of structural and magnetic properties of the Heusler material Mn2NiAl, have been studied using a full potential linearized augmented plane wave (FP-LAPW) within the density-functional theory (DFT). The phase stability of the cubic austenitic (L21) structure for Mn2NiAl in both Cu2MnAl (Fm3?m space group) and Hg2CuTi (F43?m space group) type of structures with ferromagnetic and antiferromagnetic states, has been treated by applying the generalized gradient approximation proposed by Wu and Cohen (WC-GGA) alongside with the martensitic structure of Mn2NiAl. The analysis of phase stability, cohesive energy and the calculated formation enthalpy of Mn2NiAl reveal that the ferromagnetic MnMnNiAl is the most stable type of structure. Moreover, the calculated lattice parameters are found to be in good agreement with theoretical data. The variation of total magnetic moments MT(μB), MMn (μB), MNi (μB) and MAl (μB) in Mn2NiAl with pressure at varying temperature (0, 273 and 344?K), have been calculated. 相似文献
19.
The electronic energy levels of the six-fold coordinated Cr4+ ion in the pyrochlores Y2B2O7 (B=Sn4+, Ti4+), have been computed using the exchange charge model of crystal field theory. The calculated Cr4+ energy levels and their trigonal splitting are in good agreement with experimental spectra. Calculations of the crystal field parameters show that the higher crystal field strength in Y2Sn2O7 (in comparison with Y2Ti2O7) arises from increased orbital overlap effects between the Cr4+ ion and the nearest oxygen ions, which are located at the 48f crystallographic position of the pyrochlore lattice. The increased overlap in Y2Sn2O7 occurs despite the fact that the Cr4+-O2- bond distance in Y2Sn2O7 is longer than in Y2Ti2O7. This is attributed to a lack of hybridization (covalent bonding) between the filled 2p orbital of oxygen ion occupying the 48f site of the pyrochlore lattice and the filled Sn4+ 4d10 orbital. As a result, a stronger crystal field is experienced by Cr4+ ions in Y2Sn2O7, even if the Cr4+-O2− distances are greater in this case, when compared to those in Y2Ti2O7. 相似文献
20.
基于完全对角化方法(complete diagonalization method, CDM), 研究了6S(3d5)态离子在立方对称晶场中的磁相互作用,分析了自旋哈密顿参量(a, g,Δg)的微观起源.研究中除了考虑研究者通常考虑的SO(spin-orbit)磁相互作用外,同时考虑了SS(spin-spin),SOO(spin-other-orbit),OO(orbit-orbit)磁相互作用.研究表明:6S(3d5)态离子在立方对称晶场中的自旋哈密顿参量起源于五种机理,即SO机理,SS机理,SOO机理,OO机理以及SO-SS-SOO-OO联合作用机理.文中研究了五种机理的相对重要性,结果表明:SO机理与SO-SS-SOO-OO联合作用机理在五种机理中最为重要.尽管SS,SOO,OO磁相互作用单独作用时对自旋哈密顿参量的贡献很小,但它们的联合作用SO-SS-SOO-OO机理对自旋哈密顿参量的贡献非常可观.此外研究表明:零场分裂参量a主要来自纯自旋四重态及自旋二重态与自旋四重态联合作用的贡献,而Zeemang(或者Δg)因子主要来自纯自旋四重态的贡献.纯自旋二重态对自旋哈密顿参量a与g(或者Δg)的贡献为零.在我们所选择的晶场区域,发现下列关系始终成立:a>0,a(-|Dq|)<a(|Dq|),g(-Dq)=g(Dq),a(-Dq,-ξd,B,C)=a(Dq,ξd, B,C),Δg(-Dq,-ξd, B, C)=Δg(Dq,ξd, B, C).作为本文理论的应用,研究了四种典型的Mn2+掺杂晶体材料,即Mn2+:KZnF3,Mn2+: RbCdF3,Mn2+: MgO,Mn2+: CaO,理论与实验测量符合很好.
关键词:
自旋哈密顿参量
6S(3d5)态离子')" href="#">6S(3d5)态离子
磁相互作用
完全对角化方法(CDM) 相似文献