Bi1-xYbxFeO3的结构相变与磁性

用溶胶-凝胶法制备了Bi_1-xYb_xFeO₃(0≤x≤0.2)粉晶样品,并用X射线衍射光谱和拉曼光谱对其结构进行了研究. 结果表明, 在x=0.1～0.125, 发生了结构相变, 由菱形R3c结构变为正交Pnma结构,对应的应该是从铁电相到顺电相的转变. 在结构相变边界,磁化强度达到最大值. 其原因是在低浓度掺杂区域,随着Yb³⁺的掺杂浓度的增大,BiFeO₃的自旋螺旋结构受到抑制,部分未被抵消的磁矩被释放出来,到了相变边界,自旋螺旋结构受到的抑制达到最大,磁矩被完全释放出来. 随着x的继续增大,磁化强度开始逐渐减小,这是由于逐渐形成了良好的反铁磁序排列.     

菱铁矿FeCO3高压相变与性质的第一性原理研究

采用平面波赝势方法对菱铁矿FeCO₃高压下的晶体结构, 电子构型和电子结构进行了第一性原理计算研究. 研究过程中考虑了菱铁矿FeCO₃真实的反铁磁(AFM) 自旋有序态, 模拟静水压环境, 从零压逐步加压到500 GPa. 在40---50 GPa压力范围内, FeCO₃发生了从高自旋(HS) AFM态到低自旋(LS) 非磁性(NM) 态的磁性相变, 伴随着晶胞体积坍塌10.5%. FeCO₃在相变前后均是绝缘体, 但是相变后的LS-NM态的Fe²⁺ 离子的3d电子局域化程度更强, 能隙随着压力的进一步增大而逐步增大, 离化程度更高, 直到500 GPa没有发生金属绝缘体相变.     

不同氮流量制备Mn3CuNx薄膜及其电、磁输运性质的研究

采用对靶磁控溅射方法在单晶Si(100)基片上制备了反钙钛矿结构的Mn₃CuN_x薄膜.通过控制制备过程中的反应气体氮气(N₂) 流量(N₂/Ar+N₂), 研究了氮含量对Mn₃CuN_x薄膜结构及物理性能的影响.分别利用X射线衍射仪、俄歇电子能谱、 原子力显微镜、X射线光电子能谱、物理性能测试系统和超导量子干涉仪, 对所制备薄膜的晶体结构、成分、表面形貌和电、磁输运性质进行了测试.结果表明:制备的薄膜均为反钙钛矿立方结构,且沿 (200) 晶面择优生长.随着氮含量的增大,薄膜表面粗糙度和颗粒度尺寸逐渐增大, 导致电阻率增加.氮含量对薄膜的电输运性质没有影响,所有薄膜电阻率均随着温度的降低逐渐增大, 呈现半导体型导电行为,这与对应的块体材料结果相反.Mn₃CuN_x薄膜随着测试温度的增大发生了 亚铁磁到顺磁的磁转变,且N含量的增大降低了磁有序转变温度,主要是由于N缺陷对Mn₆N八面体结构中 磁交换作用的影响所致.     

Ni54Fe19Ga27单晶的形状记忆和超弹性

本文研究了单晶Ni₅₄Fe₁₉Ga₂₇不同方向的形状记忆效应、超弹性和磁性. 研究发现,单晶样品具有良好的双向形状记忆效应.不同晶体学方向的相变应变随着热循环次数的变化而改变. 在外应力作用下,通过应力诱发马氏体相变,样品在[001],[110],[111]方向分别产生了3.3%, 2% 和3%的可回复应变平台.磁性测量结果表明马氏体的磁晶各向异性能约为4.8× 10⁵ erg/cm³,远远小于变体孪生所需机械应力能,因此磁场的作用是使磁矩发生转动而不是使孪晶界移动, 成功揭示了不能在NiFeGa中获得大磁感生应变的物理根源.     

Cu对Ni50Mn36In14相变和磁性的影响

文章研究了Cu替代部分Ni对铁磁性形状记忆合金Ni₅₀Mn₃₆In₁₄相变和磁性的影响规律. 研究表明,在Ni_50-xCu_xMn₃₆In₁₄中,随着Cu含量的增加,相变温度逐渐降低. Cu含量低于5%时,奥氏体的磁性强于马氏体的磁性, 母相和马氏体相的饱和磁化强度的差值ΔM随着Cu含量的增加而增大. 当Cu含量x=4.5时, ΔM迅速增加到80 emu/g, 并在该材料中观察到了磁场驱动的马氏体到奥氏体的转变,显示了该材料作为磁驱动磁电阻材料的潜在应用前景.当Cu含量高于5%时,奥氏体保持铁磁状态, 马氏体相由反铁磁状态变为铁磁状态,马氏体的磁性强于奥氏体的磁性, ΔM大大削弱,磁场驱动性质消失.     

A possible coupling mechanism between magnetism and dielectric properties in EuTiO3

The dielectric constant of an incipient ferroelectric EuTiO₃ exhibits a sharp decrease at about 5.5K, at which the antiferromagnetic ordering of the Eu spins simultaneously appears. This fact indicates the existence of a coupling between the magnetism and dielectric properties of EuTiO₃. We propose a possible coupling mechanism between the magnetic and electrical subsystems as -g\dsum_l \dsum_〈i,j〉q²_l\vec S_i·\vec S_j. In the framework of soft-mode theory, we have obtained analytically a dielectric constant expression related to the spin correlation of nearest neighbours of Eu ions.     

应变纤锌矿GaN/A10.15Ga0.85N柱形量子点的光学性质:流体静压力效应

在有效质量近似下,考虑强的内建电场和应变对材料参量的影响,变分研究了流体静压力对有限高势垒应变纤锌矿GaN/Al_0.15Ga_0.85N柱形量子点中重空穴激子的结合能、发光波长和电子空穴复合率的影响.数值结果表明,激子结合能和电子空穴复合率随流体静压力的增大而近线性增大,发光波长随流体静压力的增大而单调减小.在量子点尺寸较小的情况下,流体静压力对激子结合能和电子空穴复合率的影响更明显.由于应变效应,为了获得有效的电子-空穴复合过程,GaN量子点的高度必须小于5.5 nm.     

内应力对Mn2NiGa铁磁形状记忆合金的结构、相变和磁性能的影响

通过施加压应力的方法,在铁磁形状记忆合金Mn₂NiGa中引入残留内应力,研究了内应力对 Mn₂NiGa材料的结构、相变和磁性能的影响.研究发现,加压过程使材料发生了塑性形变,在材料内部引入了大量的位错缺陷.卸载后保留的位错缺陷在材料中造成了残留的内应力,导致了马氏体相变温度大幅度提高, 使原本室温下的母相转变成了马氏体相.测量到导致样品转变成马氏体的阈值压应力为1.0 GPa.加压形成的马氏体中的残留内应力将矫顽力从低于50 Oe提高到350 Oe.残留内应力在730 K的热处理中由于位错缺陷的消失而得以消除,样品实现了马氏体逆相变.如此高的逆相变温度使得 Mn₂NiGa马氏体的居里温度测量成为可能,获得了530K的数值.     

Ni基金属间化合物第一性原理研究

稀土(R)-过渡族(T)金属间化合物具有优异的物理和化学性质.本研究考虑电子自旋极化作用,基于第一性原理的全电子投影缀加平面波赝势法理论,采用局域自旋密度近似(LSDA),对Ni₁₃Nd₃B₂金属间化合物进行结构优化,计算体系晶格常数、电子结构和磁性能.结果表明,Ni₁₃Nd₃B₂为带隙很小的金属导体.LSDA近似下体系原子间存在复杂作用类型,Nd原子与近邻Ni,B原子以离子键作用为主,Ni原子与近邻Ni原子间表现共价作用情形.体系存在Nd-Ni铁磁耦合,总磁矩约8.4329μB,主要由Nd原子磁矩提供,自旋极化引起的体系Nd-4f,Ni-3p,Nd-5p电子自旋劈裂为体系表现磁性的根本原因.     

g-C3N4/SnS2异质结构:一类有潜力的光解水催化剂

采用第一性原理方法研究了层间耦合作用对g-C₃N₄/SnS₂异质结构的电子结构和吸光性质的影响.发现g-C₃N₄/SnS₂是一类典型的范德瓦异质结构,能有效吸收可见光,其价带顶和导带底与水的氧化还原势匹配,且由于电荷转移而导致的界面处极化场有利于光生载流子的分离.这些理论研究结果表明g-C₃N₄/SnS₂异质结构是一类非常有潜力的光解水催化材料.     

Magnetoelectric effect in perovskite quantum paraelectric EuTiO3

On the basis of successful theoretical explanation of the observed large magnetic-field effect (by ∼7% with 1.5 T) on the dielectric constant below the Néel temperature T_N of 5.5 K, we have demonstrated convincingly the magnetoelectric effect in an antiferromagnetic quantum paraelectric EuTiO₃ system. The mutual control of electric and magnetic properties is revealed by the variation of the electric-field-induced polarization with applied magnetic fields as well as the change of the magnetic-field-induced spin moments under the control of electric fields. It is found that the applied electric field (magnetic field) acts like a fictitious magnetic field (electric field) on the EuTiO₃ system. The magnetoelectric susceptibility is deduced to be proportional to the product of the magnetization, electrical polarization, magnetic susceptibility and dielectric susceptibility.     

The influence of magnetic and electric coupling properties on the magnetocaloric effect in quantum paraelectric EuTiO3

We report on the magnetic and magnetocaloric effect calculations in antiferromagnetic perovskite-type EuTiO₃. From the isothermal magnetic entropy change calculated upon low magnetic field changes (below 1 T) several results were predicted: inverse magnetocaloric effect, latent heat associated to spin AFM-FM reorientation transition and a temperature interval (controlled by magnetic field) where the EuTiO₃ does not change heat in an isothermic process. The magnetocaloric effect described through magnetic entropy change was correlated with magnetocapacitance formula. The theoretical investigation was carried out using a Heisenberg Hamiltonian considering the G-type antiferromagnetic structure with exchange interactions, in mean field approximation, between nearest-neighbor and next-nearest-neighbor magnetic Eu⁺² ions.     

Strong electron–phonon interaction and colossal magnetoresistance in EuTiO<Subscript>3</Subscript>

At low temperatures, EuTiO₃ system has very large resistivities and exhibits colossal magnetoresistance. Based on a first principle calculation and the dynamical mean-field theory for small polaron we have calculated the transport properties of EuTiO₃. It is found that due to electron–phonon interaction the conduction band may form a tiny polaronic subband which is close to the Fermi level. The tiny subband is responsible for the large resistivity. Besides, EuTiO₃ is a weak antiferromagnetic material and its magnetization would slightly shift the subband via exchange interaction between conduction electrons and magnetic atoms. Since the subband is close to the Fermi level, a slight shift of its position gives colossal magnetoresistance.     

量子顺电EuTiO_3材料基态磁性的第一性原理研究

EuTiO_3是钙钛矿结构的量子顺电体,实验发现其基态具有平面各向异性G类反铁磁结构,本文运用基于密度泛函理论的第一性原理计算研究了EuTiO_3处于量子顺电相和应力作用下处于铁电四方相时可能的自旋取向和自旋交换耦合作用,分析了自旋耦合作用的路径,探讨了应力对磁性交换路径的作用,结果发现:当体系自由时,EuTiO_3具有自旋沿[110]方向平面内单轴各向异性的G类反铁磁结构,该结构下Eu离子4f电子自旋通过处于面心位置的O 2p实现自旋反铁磁性的超交换耦合,而在外加应力诱导的铁电四方结构下,由于自旋交换路径中Eu—O—Eu键角改变,Eu 4f电子自旋实现了[110]方向的铁磁交换耦合。     

Revisiting the fascinating properties of EuTiO3 and its mixed crystals with SrTiO3: Possible candidates for novel functionalities

The research in perovskite oxides is ever increasing since their discovery in 1945. The number of compounds with this rather simple structure is growing continuously since then and fascinating properties ranging from magnetic via dielectric and superconducting have been reported for them. While an extreme research activity has been devoted to SrTiO₃ from its discovery on, its analog EuTiO₃ has attracted rather little interest until recently. In this review we concentrate on the recent results from studies of this perovskite and its mixed crystals with SrTiO₃ and demonstrate that novel interesting properties are related to it. Specifically we provide evidence for the existence of hybrid-paramagnon–phonon coupling at elevated temperatures and its manifestations in bulk sensitive experiments. In addition, the phase diagram of the mixed crystal series is presented where pressure and temperature effects are included.     

Role of the coupling between strains and order parameter gradient in crystals

The manifestation and the role of coupling between order parameter gradient and strains, or equivalently between order parameter and gradient of strains, is reviewed. Dynamical phenomena occurring in perovskites, and in particular in quantum paraelectric phases, evidenced as a coupling between phonon branches at q≠0, and also in several other systems (quartz, Sn₂P₂Se₆, Cs₂HgBr₄, and other systems satisfying the Lifshitz criterion) in relation with the formation of an incommensurate phase, are presented. Besides, the consequences in relation with domain walls, structure of incommensurate phases, and defects are also discussed.     

Magnetic properties of a Na-doped WS<Subscript>2</Subscript> monolayer in the presence of an isotropic strain

The magnetic properties of Na-doped WS₂ monolayer under strain are investigated by ab initio methods. Without strain, the Na-doped WS2 monolayer is a magnetic nanomaterial and the total magnetic moment is about 1.07μ_B. We applied strain to Na-doped WS₂ monolayer from–10% to 10%. The magnetic properties are modified under different strain; the doped system gets a maximum value of at 2.01μ_B 10% tensile strain and a minimum value of at 0μ_B–10% compressive strain. The coupling between 3p states of S and 5d states of W is responsible for the strong strain effect on the magnetic properties. Our studies predict Na-doped WS₂ monolayer under strain to be candidates for application in spintronics.     

Andreev reflection at the edge of a two-dimensional electron system with strong spin-orbit coupling

We experimentally investigate transport properties of a single planar junction between the niobium superconductor and the edge of a two-dimensional electron system in a narrow In_0.75Ga_0.25As quantum well with strong Rashba-type spin-orbit coupling. We experimentally demonstrate suppression of Andreev reflection at low biases at ultralow temperatures. From the analysis of temperature and magnetic field behavior, we interpret the observed suppression as a result of a spin-orbit coupling. There is also an experimental sign of the topological superconductivity realization in the present structure.     

Band structure,spontaneous polarization and index of refraction above and below the curie point of BaTiO3 and KNbO3

The spontaneous polarization influence on the refractive index of BaTiO₃ and KNbO₃ perovskites is analysed from their band structure. The coupling effects between the conduction band edge and the spontaneous polarization are expressed through the Bloch orbital interactions and allow to interpret the presence of a precursor polarization in the paraelectric phase and the refractive index experimental data.