自旋为1的双层平方晶格阻挫模型的相变

采用双时格林函数方法研究了自旋为1的双层平方晶格阻挫模型的相变行为.详细探讨了层间耦合相互作用J_c和单离子各向异性参数D对奈尔态(AF1)和共线态(AF2)之间相转换的影响.结果显示:只要参数J_c和D不同时为零,奈尔态和共线态在J₂=J₁/2(这里J₁和J₂分别描述的是系统自旋间最近邻和次近邻交换作用)时的相变温度相等,两个态共存.在低于相变点的温度范围内,AF1-AF2态之间可以发生相转换,其相变类型为一阶相变.当J₂≠J₁/2时,尽管AF1-AF2态有不同相变温度,但它们也可以共存.如果AF1(AF2)态的相变温度大,在低温,AF1(AF2)态更稳定;在高温,AF2(AF1)态更稳定;在中间温度范围内,AF1-AF2态之间也可以发生一阶相转换.     

磁性物质交换Hamiltonian中两项的竞争

对于一个N电子体系, 正确的交换Hamilton应该由两项组成，为H_ex=-2A1ii·s_j-2A₂ii·sj，而不是以往的铁磁学理论使用的H_ex=-2Aii ·s_j （其中A为A₁与A₂的代数和， A₁>0, A₂<0）, 以往的理论使用了一个不合理的交换Hamiltonian量.-2A₁ii·s_j与-2A₂ii< /sub>·s_j在数学上是同类项，但是在物理上不是 同类项，它们有不同的本征态和本征值.根据量子力学中的态叠加原理，这个电子系统的本 征态矢为X〉=1A²₁+A²₂(A₁ 1〉+A₂‖2〉),其中Dirac符号1〉表示系统所有电子 的自旋平行排列时的态（简称平行自旋态）矢量，2〉表示系统所有电子或最近邻电子的自 旋反平行排列时的态（简称反平行自旋态）矢量，H_ex的本征值（即系统的 交换能） 为E=-Nz（A₁-A₂）-2NzA₂²A₁ +A₂=-Nz（A₂-A₁）-2NzA²₁A< sub>1+A₂,其中z为最近邻电子数.当A₂=0时，X〉=1〉，E =-A₁, 系统具有Wei ss 铁磁性；当A₁ =0 时，X〉=2〉，E =-A₂，系统具有Neel 反铁磁性；当A₁ =A₂（即A=0）时，X〉=12 (1〉+2〉)，E=-A₁，系统处于自旋玻璃（spin glass）态；当A₁>A ₂时，X〉=1A²₁+A²₂［(A₁-A₂)1〉+A₂(1〉+2〉)］,平行自旋态与自旋 玻璃态共存；当A₁2时，X〉=1A²₁+A2₂［(A₂-A₁)2〉+A₁( 1〉+2〉)］，反平行自旋态与自旋玻 璃态共存.与原来理论中的Weiss铁磁态或Neel反铁磁态相比，平行自旋态与自旋玻璃态共存 或反平行自旋态与自旋玻璃态共存使系统的交换能降低.自旋玻璃态中电子自旋之间取向的 随机性或无序性是由交换Hamiltonian中-2A₁iis_j与-2A₂ii·s_j之间的竞争引起的，不是热运 动引起的. 关键词： 交换哈密顿量 铁磁态 反铁磁态 自旋玻璃态     

阻挫三角反铁磁AgCrO2螺旋自旋序的第一性原理研究

基于密度泛函理论的广义梯度近似(GGA)和投影缀加波(PAW)方法,分别从共线和非共线磁性结构出发,研究了自旋阻挫三角反铁磁AgCrO₂的基态、磁性以及电子结构,从理论计算的角度给出了基态磁性结构.计算结果表明:AgCrO₂具有120°螺旋自旋序反铁磁基态,其自旋螺旋面平行于(110)面或(11^-0)面;由于Cr离子间的自旋几何阻挫,导致沿晶体的a,b和a+b方向上均形成了螺旋自旋转动角为120°的 关键词： 第一性原理 交换相互作用 阻挫 反铁磁     

化合物HoMn6Sn6的磁晶各向异性及自旋重取向相变研究

采用交换相互作用的分子场理论模型对金属间化合物HoMn₆Sn₆的自旋重取向相变进行了研究. 从理论上计算了HoMn₆Sn₆的易磁化方向以及Ho和Mn离子磁矩与c轴夹角随温度的变化. 基于单离子模型计算了Ho离子的一阶和二阶磁晶各向异性常数K_1R和K_2R随温度的变化. 研究表明，为了很好描述该化合物的自旋重取向相变，必须考虑Ho离子的四阶晶场项及相应的二阶磁晶各向异性常数K_2R，K_2R与K_1R和Mn离子磁晶各向异性常数K_1t之间的相互竞争是导致HoMn₆Sn₆自旋重取向相变的重要因素. 关键词： 稀土-过渡族金属间化合物 自旋重取向 磁晶各向异性     

合金团簇(FeCr)n中的非共线磁序和自旋轨道耦合效应

利用密度泛函理论对合金团簇(FeCr)_n (n≤6)的几何结构、稳定性和磁性进行了系统的研究. 研究结果表明, 对n≤3的合金团簇, 其基态具有共线的反铁磁序; 而对于n≥4 的合金团簇, 其基态具有非共线磁序, 因此在n=4时体系发生了共线磁序向非共线磁序的“相变”. 此外, 虽然3d过渡金属原子中电子的自旋轨道耦合效应比较弱, 但计算结果表明对于某些小尺寸的合金团簇其轨道磁矩不能忽略. 对非共线磁性团簇的成键性质以及产生磁序“相变”的物理起源进行了详细讨论. 关键词： n合金团簇')" href="#">(FeCr)_n合金团簇 密度泛函理论 非共线磁序 自旋轨道耦合效应     

LaAlO3/SrTiO3异质界面磁场调控的反常金属态

自LaAlO₃/SrTiO₃异质界面发现高迁移率的二维电子气以来,其二维超导电性、界面磁性和自旋轨道耦合等诸多物理性质已经被广泛研究.对于二维超导体,零温下超导-反常金属相变的起源仍然是一个悬而未决的问题.传统理论认为在超导-绝缘量子相变中只存在2种基态,即库珀对的超导基态和绝缘基态.然而在研究超导颗粒膜中超导电性的演化与厚度和温度的关系时发现,存在一个中间金属态破坏了超导体和绝缘体之间的直接过渡.这种中间金属态的标志性特征是,在超导转变温度之下存在饱和的剩余电阻,与之对应的基态称作反常金属态.本文主要对在LaAlO₃/SrTiO₃(001)异质界面磁场诱导的超导-反常金属量子相变进行了系统的研究.在没有外加磁场的情况下,电阻-温度(R-T)曲线和电流-电压(I-V)特性曲线表明样品在超导转变温度之下处于超导态.外加磁场会导致样品在低温下出现饱和电阻、正的巨磁阻和低电流范围内的线性I-V曲线.另外,霍尔电阻在一定的磁场之下会出现零电阻平台,而此时纵向电阻不为零,表现出明显的玻色金属态的特征.研究结果...     

182Os核yrast带结构SU(3)→U(5)→SU(3)形状相变的有序性研究

对于发生在同一个原子核中的转动诱导发生基准态结构的量子相变,可以理解为一种从高有序激发模式向着低有序激发模式的演化：被布居到高角动量态的高有序激发核,以E2跃迁的方式先行退耦到yrast带,再退耦到共存区(或临界点)时释放了有序的结构能,诱发价核子对耦合强度改变,重新组合出低有序的激发模式基准态,实现了基准态结构的过渡.对核量子相变的这种描述,与朗道经典热相变理论之间有了某些相似的术语和物理内涵.本文把这种理解推广到了相继的二次相变中.以¹⁸²Os 核为例作了说明,并展 关键词： 量子相变 基态结构演化 F_max方案')" href="#">微观sdIBM-F_max方案 182Os核')" href="#">¹⁸²Os核     

混合Heisenberg自旋体系动态相变的滞后标度

采用Monte Carlo方法对离散混合经典Heisenberg自旋体系在周期性外场驱动下动态相变行为进行了模拟计算.在典型Heisenberg自旋体系的哈密顿量基础上,引入表征非晶相的随机各向异性能项(比例为X)和表征晶体相的单轴各向异性能项(比例为1-X),考察了该混合自旋体系磁滞后回线面积A_area随X和单轴各向异性常数A及随机各向异性常数D的变化规律,并确定了该类自旋体系动态相变新的滞后标度关系A_area-A^δD^{η关键词： 海森堡模型 Monte Carlo模拟 磁滞标度 非晶纳米晶}     

混合自旋反铁磁材料Y2BaNiO5的磁学和热力学性质

在格林函数的理论框架下，采用一维自旋为1的各向异性Heisenberg模型来讨论Y₂BaNiO₅材料的磁学和热力学性质.得到了它的自旋关联函数、低激发谱、基态能(E_g)、比热(C)和静态磁化率(χ)在不同交换各向异性因子下的性质，所得结果与实验和数值模拟结果完全一致. 关键词： Heisenberg模型 格林函数理论 Haldane能隙 反铁磁长程序     

密度泛函理论研究BeSin(n=1-12)团簇的结构、稳定性与电子性质

运用密度泛函理论(DFT),考虑多种初始构型下的自旋多重态,在B3LYP/6-311G基组水平上研究BeSi_n(n=1-12)团簇的平衡几何结构、电子性质、振动光谱与极化率.结果表明:BeSi_n团簇在基态附近有许多能量非常接近的同分异构体,且BeSi_n团簇的基态结构绝大多数为立体结构.n=1时,体系的基态为自旋三重态,n≥2时,则为单重态.铍原子的掺入使得主团簇的电子性质发生了明显的变化,掺杂使得体系的化学稳定性降低.BeSi₃,BeSi₅,BeSi₇与BeSi₉是幻数结构.团簇中原子间的成键相互作用随n的增大而增强.     

Interlayer exchange coupling,crystalline and magnetic structure in Fe/CsCl–FeSi multilayers grown by molecular beam epitaxy

Crystalline and magnetic structure as well as the interlayer exchange coupling in MBE grown Fe/FeSi multilayers are investigated. From conversion electron Mössbauer spectroscopy and ion beam channeling measurements the spacer FeSi material is found to be stabilized in a crystalline metastable metallic FeSi phase with the CsCl structure. Strong non-oscillatory interlayer exchange coupling is identified with magnetometry and synchrotron Mössbauer reflectometry. From the fits of the time spectrum and the resonant ?—? scans a model for the sublayer magnetization of the multilayer is deduced.

     

典型磁性材料价电子结构研究面临的机遇与挑战

目前在磁性材料磁有序现象研究中广泛使用的交换作用、超交换作用和双交换作用模型形成于1950年代及其以前,这些模型都涉及材料中的价电子状态,但那时还没有充分的价电子状态实验依据.1970年代以来,有关价电子结构实验结果的报道越来越多,这些实验结果表明传统的磁有序模型需要改进.首先,大量电子谱实验表明,在氧化物中除存在负二价氧离子之外,还存在负一价氧离子,并且负一价氧离子的含量可达30%或更多.这说明以所有氧离子都是负二价离子为基本假设的超交换和双交换作用模型需要改进.其次,一些实验证明,铁、钴、镍自由原子的一部分4s电子在形成铁磁性金属的过程中变成了3d电子,这为探讨金属磁性与电输运性质的关系提供了依据.此外,即使在现代的密度泛函计算中,仍不能给出磁性交换作用能的函数表达式,只能采取各种不同模型进行模拟计算,从而使磁性材料的模拟计算遇到严重困难.寻求一个磁有序能的函数表达式可能是解决这个困难的途径.这些研究表明磁性材料价电子结构研究面临着重大的机遇与挑战.本文首先介绍一些典型的实验例证,然后介绍了基于这些实验结果的一套典型磁性材料的磁有序新模型,随后介绍了基于新模型的磁性材料价电子结构与旧模型的主要区别,最后指出了未来研究工作面临的挑战.     

Magnetic and electric properties of transition-metal doped wurtzite CdSe from first-principles calculations

The geometrical structures of Cd_0.75TM_0.25Se (TM = Ti, V, Cr and Mn) are optimized, and then their electric and magnetic properties are investigated by performing first-principles calculations within the generalized gradient approximation for the exchange--correlation function based on density functional theory. Cd_0.75TM_0.25Se (TM = Ti and V) are found to have high spin-polarization near 100% at the Fermi level. Cd_0.75TM_0.25Se (TM = Cr and Mn) are half-metallic ferromagnets whose spin-polarization at the Fermi level is absolutely +100%. The supercell magnetic moments of Cd_0.75Cr_0.25Se and Cd_0.75Mn_0.25Se are 4.00 and 5.00~μ_B, which arise mainly from Cr-ions and Mn-ions, respectively. The half-metallicity of Cd_0.75Cr_0.25Se is more stable than that of Cd_0.75Mn_0.25Se. The electronic structures of Cr-ions and Mn-ions are Cr e_g²↑ t_2g²↑ and Mn e_g²↑ t_2g³↑, respectively.     

First-principles research on influence of C dopants on magnetic and electric properties of rocksalt MgS

<正>The 2×2×1 rocksalt C-doped MgS supercells are optimized and their magnetic and electric properties,including the half-metallicity,the conductivity and the supercell magnetic moments,are calculated or analysed by the first-principles researches based on the density functional theory.Results show that the concentration of C-dopants may cause important influence on the magnetic and the electric properties of rocksalt MgS.C dopants are inclined to have a scattering distribution.MgC_(0.0625)S_(0.9375),~aMgC_(0.1250)S_(0.8750) and MgC_(0.1875)S_(0.8125) have evident half-metallicity. They have wide spin energy gaps,thus high Curie temperature possibly.Their supercell magnetic moments are near to integral numbers 2.0,4.0 and 6.0μB.The main reason for spin polarization and half-metallicity of C-doped MgS is that there are sp hybridized orbitals in ligand compound ML_6 caused by covalent interaction between C-ions and Mg-ions.     

Magnetic and electric properties of transition-metal doped wurtzite CdSe from first-principles calculation

s The geometrical structures of Cd0.75TM0.25Se （TM = Ti, V, Cr and Mn） are optimized, and then their electric and magnetic properties are investigated by performing first-principles calculations within the generalized gradient approximation for the exchange-correlation function based on density functional theory. Cd0.75TM0.25Se （TM =Ti and V） are found to have high spin-polarization near 100% at the Fermi level. Cd0.75TM0.25Se （TM = Cr and Mn） are half-metallic ferromagnets whose spin-polarization at the Fermi level is absolutely ＋100%. The supercell magnetic moments of Cd0.75Cr0.25Se and Cdo.75Mno.25Se are 4.00 and 5.00 μB, which arise mainly from Cr-ions and Mnions, respectively. The half-metallicity of Cdo.75Cro.25Se is more stable than that of Cd0.75Mn0.25Se. The electronic structures of Cr-ions and Mn-ions are Cr eg2↑t22g↑ and Mn e2 3 ↑t23g↑, respectively.     

Diffusion-weighted spatial information from1H relaxation in restricted geometries

Summary NMR relaxation of water¹H confined in restricted geometries, whatever is the nature of the system (porous media saturated by water as well as biological tissues), exhibits common characteristics. Artificial microporous media saturated by water have been chosen as model systems to study the longitudinal and transverse relaxation of¹H magnetization of water molecules diffusing in restricted geometries. These systems are very stable, easy to prepare, with well-characterized pore size distribution and connections, and with highly homogeneous surface properties. The response was compared with that from more complex natural porous media. Scanning Electron Microscopy techniques demonstrated spatial characteristics and surface properties of the samples. The information content of longitudinal relaxation curves associated with spatial structure and due to restricted diffusion is shown in these samples. The effect on transverse relaxation of self-diffusion in the presence of spatially varying magnetic fields due to susceptibility differences is shown. A simple linear relationship has been found in all samples between the transverse relaxation rate and the interpulse delay in CPMG experiments, in spite of the variety of pore shapes and sizes. In general, one can say that relaxation curves beardiffusion-weighted information on the pore space framework. The role of the investigated relaxation mechanisms is important also in the response of biological tissues, including in the presence of MR Imaging contrast agents inducing microscopic magnetic-field gradients. Work partially supported by CNR and MURST Grants.     

Signal-to-noise improvement in NMR imaging byB 1 homogeneity optimization

Summary The role of the RF magnetic-field homogeneity for the quality of the signal-to-noise ratio is here discussed. Its effects on the e.m.f. generated by the nuclear magnetization is analysed as well. We also report here some results of a modified coil which improves the RF field homogeneity and thus the signal to noise. Work partially supported by Progetto, Finalizzato Tecnologie Biomediche of CNR and by Esacontrol, Genoa.     

Selective measurements of heteronuclear overhauser effects: Structural applications

Summary A NMR method for determining internuclear distances between dipolarly coupled nuclei is here proposed. As a model system, salicylaldehyde has been investigated. A selective presaturation of C₁H and O ₂ ^′ H protons yields Overhauser effects on C₁, C ₁ ^′ and C ₂ ^′ resonances. From a combined use of these Overhauser effects and¹³C spin-lattice relaxation rates, internuclear distances between irradiated protons and carbon nuclei dipolarly coupled to them can be calculated. Furthermore, the obtained selective Overhauser effects can simultaneously evidentiate donor and acceptor moieties of hydrogen bonds, as in the present study in which the hydrogen bonding between the C₁ carbonyl and the O ₂ ^′ H proton was clearly delineated.

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Riassunto Si propone un metodo NMR per determinare distanze tra nuclei diversi nel caso che questi siano dipolarmente accoppiati. La salicilaldeide è stata studiata come composto modello. Per questa molecola l'eccitazione selettiva dei protoni C₁H e O ₂ ^′ H e O ₂ ^′ H genera effetti Overhauser sui picchi dei C₁, C ₁ ^′ e C ₂ ^′ . Un uso combinato di questi effetti Overhauser e delle velocità di rilassamento spin-lattice dei nuclei¹³C della salicilaldeide permette di calcolare le distanze internucleari tra i protoni irradiati ed i carboni ad essi dipolarmente accoppiati. Inoltre in questo modo è stata messa in evidenza la presenza di un legame a idrogeno tra il gruppo C₁=O e l'idrogeno O ₂ ^′ H.

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Резюме В работе предагается метоя ЯМР для определения расстояний между ядрами в случае, когда ядра связаны дипольным образом. Исследуется модельная система: салициловый альдегид. Селективное возбуждение протонов в C₂H и O ₂ ^′ H приводит к возникновению эффекта Оверхаузера на резонансах C₁, C ₁ ^′ и C ₂ ^′ . Объединяя эффекты Оверхаузера и скорости спих-решеточной релаксации¹³C, можно вычислитю расстояния между облученными протонами и ядрами углерода, связанными дипольным образом. Кроме того, в предложенном подходе подтверждено наличие водородной связи между группой C₁=0 и протоном O ₂ ^′ H.

     

Aligned Electric and Magnetic Weyl Fields

The results on the non-existence of purely magnetic solutions are extended to the wider class of spacetimes which have homothetic electric and magnetic Weyl fields. This class is a particularization of the spacetimes admitting a direction for which the relative electric and magnetic Weyl fields are aligned. We give an invariant characterization of these metrics and study the properties of their Debever null vectors. The directions observing aligned electric and magnetic Weyl fields are obtained for every Petrov-Bel type.     

NMR and IR investigations of biologically active peptides in solution

Summary Nuclear-magnetic-resonance and infra-red spectroscopic features in solution have been investigated for the delineation of conformation and dynamics of the chemotactic peptide formyl-L-methionyl-L-leucyl-L-phenylalanine. The main conformation is unfolded and characterized by a certain degree of weak intermolecular hydrogen bounding. The steric hindrance of neighbouring side chains limits the motional averaging of the several possible conformers by excluding some of the rotamers. Dipolar and scalar connectivities, as detected by 2D NMR spectroscopy, point to a cis configuration of the H−N−C−H_α moiety in the case of leucine and trans in the cases of methionine and phenylalanine.

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Riassunto Per il chiarimento della conformazione e della dinamica molecolare del peptide chemotattico formil-L-metionil-L-leucil-L-fenilalanina sono stati studiati i parametri spettroscopici di risonanza magnetica nucleare ed infrarosso in soluzione. La conformazione principale è distesa e caratterizzata da un certo grado di deboli legami a idrogeno intermolecolari. L’impedimento sterico di catene laterali vicine limita la possibilità che i vari conformeri possibili siano mediati dai moti molecolari, escludendo alcuni rotameri. Le connettività dipolari e scalari, messe in evidenza dalla spettroscopia 2D NMR, suggeriscono una configurazione cis del residuo H−N−C−H_α nel caso della leucina e trans nei casi della metionina e della fenila lanina.

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Реэюме Исследуются ядерный магнитный резонанс и инфра-красные спектроскопические характеристики в растворе с целью описания конформации и динамики хемотактичного пептида формия-Л-метионил-Л-лейцил-Л-фенилаланина. Основная конформация явлется раэвернутой и характериэуется определенной степенью слабой межмолекулярной водородной связй. Стерическое припятствие для соседних боковых цепей ограничивает динамическое усреднение для некоторых конформаций, исключая некоторые ротамеры. Дипольнье и скалярные связности, зарегистрированные с помощью 2D ЯМР-спектроскопии, указывают на цис-конфигурацию H−N−C−H_α в случае лейцина и на транс-конфигурацию в случаях метионина и фенилаланина.