S＝1铁磁模型中阻挫和各向异性引起的量子相变

利用密度矩阵重整化群(density matrix renormalization group,DMRG)方法研究近邻作用为铁磁耦合、次近邻为反铁磁耦合的一维S=1的各向异性海森堡自旋模型.计算了该系统的基态能、z轴自旋关联函数和面内自旋关联函数.结果表明:各向异性值Δ和阻挫α的相互作用使得系统基态发生相变;在低阻挫区域,Δ>1时系统为铁磁相,0<Δ<1时基态处于自旋液体相;在阻挫较大的区域,自旋关联函数随距离的增大呈现指数函数形式衰减,且具有周期振荡特征,与自旋S=1/2的结果形成鲜明的对比.     

二维各向异性海森堡反铁磁体的基态性质（英文）

文章研究单离子各向异性影响下的二维正方晶格、自旋为1的阻挫海森堡反铁磁体的基态性质.利用自旋波方法,得到了在零温时该系统的奈尔相和共线相的子晶格磁化强度和基态能,发现了奈尔相-共线相转变的量子临界点依赖于单离子各向异性D以及次近邻反铁磁性耦合J_2与最近邻反铁磁耦合J_1的比值.在经典临界点J_2/J_1=0.5附近,当0≤D/J_1≤0.03时系统存在一个中间无序顺磁相.自旋波的结果表明,在高于J_2/J_1=0.5区域,奈尔相-共线相转变是一级相变,发生在依赖于各向异性的临界线上.     

加权的~Coxeter~群~$\widetilde{\bm C}_{\bm n}$~的左胞腔

仿射~Weyl~群~($\widetilde{A}_{2n},\widetilde{S}$)
在某个群同构~$\alpha$~(其中~$\alpha(\widetilde{S}) =
\widetilde{S}$)~下的固定点集合
能被看作是仿射~Weyl~群~($\widetilde{C}_n,S$). 那么加权的~Coxeter~群\
($\widetilde{C}_n,\widetilde{\ell}$)的左和双边胞腔($\widetilde{\ell}$
是仿射~Weyl~群~$\widetilde{A}_{2n}$~的长度函数),
就能通过研究仿射~Weyl~群~($\widetilde{A}_{2n},\widetilde{S}$)
在群同构~$\alpha$~下的固定点集合而给出一个清晰的划分.
因此给出了加权的~Coxeter~群~($\widetilde{C}_n,\widetilde{\ell}$)
对应于划分\ $\textbf{k}\textbf{1}^{\textbf{2n+1-k}}$~和~$(2n-1,2)$
的所有左胞腔的清晰刻画, 这里对所有的~$1\leqslant k \leqslant 2n+1$.     

Poisson代数的平凡扩张的模导子

设A是Poisson代数,M是A上的左Poisson模,则在A通过M的平凡扩张代数$A\ltimes M$上存在Poisson结构。当M取成A本身或其线性对偶$A^{*} $时,则平凡扩张代数$A \ltimes A^{*}$和$A \ltimes A$都是Frobenius Poisson代数。计算了这两类Frobenius Poisson代数的模导子,这个结果可视作有限维代数的平凡扩张的Nakayama自同构在Poisson代数中对应的结论。     

带有变号势函数和Hardy项的临界p-双调和方程弱解的存在性

利用山路引理、集中紧性原理和Hardy不等式,研究了带有变号势函数和Hardy项的临界p-双调和方程弱解的存在性问题。首先验证了山路引理的几何条件,然后证明当$0 < \mu < {\mu _0}$,山路水平$c < \dfrac{2}{N} S^{N / 2 p}-\mu^{{p^*} /\left(p^*-q\right)}G$时满足${(PS)_c}$条件,最终证明了该类临界p-双调和方程至少存在一个非平凡弱解。     

J1-J2团簇的数值模拟研究

采用严格对角化方法计算了由几十个格点自旋构成的量子自旋团簇的基态总自旋. 在无阻挫情形,基态总自旋并不等于团簇的最低可能总自旋,而是取一个较大的值. 这意味着即使对于具有纳米尺寸的团簇,量子涨落也不破坏基态的经典奈尔序. 若在团簇中引入阻挫,则将诱导从奈尔序到自旋无序的量子相变,该相变可以通过基态总自旋的变化进行描述和标记. 计算表明,由于在相变点存在能级交错,故该量子相变应该是一级相变. 从团簇的数值计算结果可以推断对于二维无限J1-J2模型,临界点在J2/J1=0.3762(±0.0002)处. 这一结果比以前的解析近似研究和有限系统标度分析的结果更为精确.     

全纯曲线正规族分担超平面

利用亚纯函数值分布理论和正规族理论、线性代数理论及研究方法,研究了全纯曲线族分担超平面的正规性。设$ \mathcal{F} $是从$ D\subset \mathbb{C} $到${\mathbb{P}}^{3}\left(\mathbb{C}\right) $的一族全纯映射,$ {H}_{0}$和${H}_{l}({H}_{l}\ne {H}_{0}) $是$ {\mathbb{P}}^{3}\left(\mathbb{C}\right) $上处于一般位置的超平面,$l=1,2,\cdots,8 $。假定对于任意的$ f\in \mathcal{F} $满足条件：$f(\textit{z})\in H_l$当且仅当$\nabla f \in H_l=\{x\in {\mathbb{P}}^{3}\left(\mathbb{C}\right): \rhbr \langle x, \alpha_l \rangle=0\}$;若$f(\textit{z})\in H_l $的并集,有$|\langle f\left(z\right),{H}_{0}\rangle|/(\|f\|\|{H}_{0}\|)$大于或等于$\delta $。$0 < \delta < 1 $,$\delta $是常数,则 $ \mathcal{F} $在D上正规。     

自旋S＝1／2具有无规横场的各向异性海森堡模型的相变特性

运用双自旋集团近似的方法研究了交换作用各向异性和无规场对自旋S=1/2海森堡系统的相变和磁化强度的影响.当外场为零时存在一个临界交换作用各向异性参数γc.当γ＞yc,横向交换作用进一步增强,相变温度消失,系统处于无序状态.交换作用各向异性不仅降低了相变温度,而且降低了三临界点的位置.     

海森堡链SP相变与磁耦合系数的关系

在考虑自旋和晶格之间的相互作用情况下,用密度矩阵重整化群方法分析计算了一个自旋为12的一维受阻挫海森堡反铁磁自旋链模型发生自旋-派尔斯相变时动态二聚体与磁耦合系数之间的关系,发现当磁耦合系数趋于0时,在有限阻挫及有限能隙的零耦合状态下,二聚化态将会消失.     

各向异性二维海森堡阻挫平方格子的基态性质

【目的】研究二维各向异性海森堡阻挫平方格子的基态性质。【方法】采用线性自旋波理论,分析零温磁化强度、基态相图和基态能与各向异性η和次近邻相互作用参数J2之间的关系。【结果】当η 和J2取不同值时,系统有3个态,它们分别是奈尔态、共线态和自旋液态。同时也发现,当η和J2在一定范围内取值时,奈尔态和共线态能共存。【结论】在相同参数下,当0≤J2/J1<0.5时,奈尔态更稳定,当J2/J1在0.55附近时,奈尔态和共线态之间可以发生一阶相变,在0.7≤J2/J1≤1时,共线态更稳定。
     

Electronic structure of doped trans-polyacetylene

The behavior of electronic structures of doped trans-polyacetylene is revealed by a simple method. (C₂₄H₂₆)⁺ⁿ is used to simulate p-type doped trans-polyacetylene at various doping concentrations. The electronic structure is calculated, by CNDO/2 method. These calculations show that at low doping level, the decrease of electronic energy compensates the increase of elastic energy, thus the bond alternation exists, and the charge carriers are solitons. When doping level is high, the increase of elastic energy is larger than the decrease, of electronic energy, the bond alternation disappears, solitons no longer exist, and polyacetylene is in a metalic state. Foundation item: Supported by the National Natural Science Foundation of China (No. 19834070) Biography: Ren Da-zhi (1948-), male, Associate professor, research direction: solid state physics.     

Lithium bond structures of HnY （n=2, 3; Y=O,S, N）…LiNH2 and the abnormal blue shift of N-Li bond

The optimized geometries of the complexes between HnY （n=2, 3; Y=O, S, N） and LiNH2 have been calculated at the B3LYP/6-311＋＋G^＊＊ and MP2/6-311＋＋G^＊＊ levels. Three stable complexes were obtained. Frequency analysis showed that the enlarged 2N-4Li presents the abnormal blue shift in three complexes. The calculated binding energy with basis set super-position error （BSSE） and zero-point vibrational energy （ZPE） corrections of complex Ⅰ-Ⅲ is -58.65, -31.66 and -69.59 kJ·mol^-1 （MP2）, respectively. Natural bond orbital theory （NBO） analysis has been performed, and the results revealed that the H2O…LiNH2 （complex I） and H3N…LiNH2 （complex Ⅲ） are formed with coexisting σ-s and n-s type lithium bond interactions, complex Ⅱ is formed with ττ-s type lithium bond interaction between HnY （n=2,3; Y=O, N） and LiNH2, and H2S…LiNH2 （complex Ⅱ） is formed with n-s type lithium bond interaction between H2S and LiNH2. Natural resonance theory （NRT） and atom in molecule （AIM） theory have also been studied to investigate the bond order and topological properties of the lithium bond structures.     

Investigation of Highly Designable Dented Structures in HP Model with Hydrogen Bond Energy

Some highly designable protein structures have dented on the surface of their native structures, and are not full compactly folded. According to hydrophobic-polar （HP） model the most designable structures are full compactly folded. To investigate the designability of the dented structures, we introduce the hydrogen bond energy in the secondary structures by using the secondary-structure-favored HP model proposed by Ou-yang etc. The result shows that the average designability increases with the strength of the hydrogen bond. The designabilities of the structures with same dented shape increase exponentially with the number of secondary structure sites. The dented structures can have the highest designabilities for a certain value of hydrogen bond energy density.     

Blume-Capel模型的相变特性研究

在有效场框架下,就三维稀疏晶场作用的键尤规Blume-Capd模型(BCM)的相网进行了研究,具体分析了三临界点(TCP)随稀疏晶场和键无规这两种尤序因子的变化关系及相变曲线呈现的新特征,给出了相应的相图.     

具有单离子各向异性场的键稀疏混合横向伊辛自旋系统的相图(英文)

本文在有效场理论的框架内研究了具有单离子各向异性场的键稀疏混合横向伊辛自旋系统的相图。重点给出了蜂窝晶格的相图。如果负单离子各向异性场参数不大且横场值较小,我们观察到在目前的系统中重入相变可能发生。横场对重入相变行为的影响在本文中也进行了讨论。     

Critical electronic structures controlling phase transitions induced by lithium ion intercalation in molybdenum disulphide

We report on first-principles studies of lithium-intercalation-induced structural phase transitions in molybdenum disulphide (MoS2 ), a promising material for energy storage in lithium ion batteries. It is demonstrated that the inversion-symmetry-related Mo-S p-d covalence interaction and the anisotropy of d-band hybridization are the critical factors influencing the structural phase transitions upon Li ion intercalation. Li ion intercalation in 2H-MoS2 leads to two competing effects, i.e. the 2H-to-1T transition due to the weakening of Mo-S p-d interaction and the D 6h crystal field, and the charge-density-wave transition due to the Peierls instability in Li-intercalated 2H phase. The stabilization of charge density wave in Li-intercalated MoS2 originates from the enhanced electron correlation due to nearest-neighbor Mo-Mo d-d covalence interaction, conforming to the extended Hubbard model. The magnitude of charge density wave is affected by Mo-S p-d covalence interaction and the anisotropy of d-band hybridization. In 1T phase of Li-intercalated MoS2 , the strong anisotropy of d-band hybridization contributes to the strong Fermi surface nesting while the d-band nonbonding with S-p facilities effective electron injection.     

稀疏晶场作用的键无规BC模型的相变特性

运用切断近似的方法,在有效场框架下,对稀疏晶场作用的键无规Blume-Capel（BC）模型的相变进行了研究.具体分析了三种键无规分布的BC模型.分别探讨了系统三临界点（TCP）随稀疏晶场和键无规这两种无序因子的变化关系及相变曲线呈现的一些新特征,对不同键无规分布的BC模型的相图进行了比较,并给出相应的相图.     

稀疏晶场作用的键无规BC模型的相变特性

运用切断近似的方法，在有效场框架下，对稀疏晶场作用的键无规Blume-Capel（BC）模型的相变进行了研究。具体分析了三种键无规分布的BC模型。分别探讨了系统三临界点（TCP）随稀疏晶场和键无规这两种无序因子的变化关系及相变曲线呈现的一些新特征，对不同键无规分布的BC模型的相图进行了比较，并给出相应的相图。     

新电负性标度和化学键离子性的计算(Ⅲ)

提出了新电负性标度Ψ′;提出了化学键A-B离子性的计算公式i=1-ΨA′/ΨB′,i值能把键A-B等分成11个等级,其中离子键占4个等级,极性键占7个等级。i>0 60,键A-B为离子键;i≤0 60,键A-B为极性键。     

Magnetocrystalline anisotropy and spin-wave stiffness in tensile-strained La0.67Ba0.33MnO3 films: An investigation via ferromagnetic resonance

Tensile-strained epitaxial La_0.67Ba_0.33MnO₃ (LBMO) film has been prepared by magnetron sputtering technique on (001) oriented spinel MgAl₂O₄ substrate. The transport and magnetic measurements give an insulator-metal transition and paramagnetic-ferromagnetic transition occurring at ～150 K and 250 K respectively, which implies the phase separation in such a tensile-strained film. By analyzing the angular and temperature dependences of the ferromagnetic resonance (FMR), we determine the magnetocrystalline anisotropy of the film. It is found that the tensile-strained film is dominated by an easy-axis corresponding to the compressive out-of-plane direction, though the magnitudes of anisotropy constants are relatively small and their temperature dependences are some complex. Furthermore, the FMR spectra show additional spin wave resonance (SWR), and the field positions can be indexed to follow a linear dependence on the square of index n. The scaling gives a spin-wave exchange stiffness D of 20.7 meV Ų at low temperature, which is less than half of that in strain-free LBMO films, implying that the double exchange interaction is remarkably suppressed in the tensile-strained LBMO films.