Magnetic Properties and magnetic phase diagrams of intermetallic compound GdMn2Ge2

A modified Yafet－Kittle model is applied to investigate the magnetic properties and magnetic phase transition of the intermetallic compound GdMn_2Ge_2. Theoretical analysis and calculation show that there are five possible magnetic structures in GdMn_2Ge_2. Variations of external magnetic field and temperature give rise to the first-order or second-order magnetic transitions from one phase to another. Based on this model, the magnetic curves of GdMn_2Ge_2 single crystals at different temperatures are calculated and a good agreement with experimental data has obtained. Based on the calculation, the H－T magnetic phase diagrams of GdMn_2Ge_2 are depicted. The Gd－Gd, Gd－Mn, intralayer Mn－Mn and interlayer Mn－Mn exchange coupling parameters are estimated. It is shown that, in order to describe the magnetic properties of GdMn_2Ge_2, the lattice constant and temperature dependence of interlayer Mn－Mn exchange interaction must be taken into account.     

First principle calculation of the electronic and magnetic properties of Mn-doped 6H-SiC

The electronic and magnetic properties of 6H-SiC with Mn impurities have been calculated using GGA formalism. Various configurations of Mn sites were considered. It was found that 6H-SiC doped with Mn atoms possess a moment for both types of substitution. The Mn atom at Si site possesses larger magnetic moment than Mn atom at C site. The energy levels appearing in the band gap due to vacancies and due to Mn impurities are determined and the calculated densities of states (DOSs) are used to analyse the different value of the magnetic moments for different types of substitution. A model that explains the magnetic moment at Mn site is proposed.     

Influence of background carriers on magnetic properties of Mn-doped dilute magnetic Si

Using hybrid exchange density functional calculations we show that the type of background carriers has profound effects on magnetic interactions in Mn doped dilute magnetic Si. The p- and n-type Si were simulated by introducing an extra hole and an extra electron, respectively in the 64 atoms Si supercell. In case of p-type Si compensated by a homogeneous background potential and 1.6% Mn, the ground state is ferromagnetic, whereas other conditions remaining the same, the ground state becomes antiferromagnetic for the n-type Si. The exchange energies in Mn-doped extrinsic Si are higher by about 1 eV/Mn atom compared to the Mn doped intrinsic Si. Calculated electronic structures reveal that in p-type Si:Mn the hole localises over Mn and the short range magnetic coupling increases. Our calculations indicate that localisation of magnetic polarons at the Mn site is likely, which in turn enhances long range magnetic interaction between Mn ions and responsible for FM stabilisation. On the other hand, in the n-type host electron–electron repulsion increases within Mn–Si impurity band and the short range coupling decreases, which destroys the long range spin polarisation. These calculations explain the observed ferromagnetism in the p-type Si:Mn at higher temperatures than in the n-type Si:Mn and the magnetic moments of the systems compare well with experiments.     

Zn1-xMnxS(001)稀磁半导体薄膜的能量稳定性、磁性和电子结构

通过基于广义梯度近似的总能密度泛函理论研究不同Mn掺杂浓度的ZnS(001)薄膜的电学和磁学特性. 计算单个Mn原子和两个Mn原子处于各种掺杂位置及不同的磁耦合状态时的能量稳定性.计算了单个Mn原子掺杂和两个Mn原子掺杂的ZnS(001)薄膜的态密度. 不同掺杂组态的p-d杂化的程度不同. 不同掺杂组态,Mn原子所处的晶场环境不同,所以不同掺杂组态的Mn的3d分波态密度峰的劈裂有很大的不同. 掺杂两个Mn原子时,得到三种稳定组态的基态都是反铁磁态. 分析了以上三种能量稳定的组态中,两个Mn原子在不同磁耦合状态下的3d态密度图. 当两原子为铁磁耦合时,由于d-d电子相互作用,使反键态的态密度峰明显加宽. 随着Mn掺杂浓度的增加,Mn原子有相互靠近,并围绕S原子形成団簇的趋势. 对于这样的组态,Mn原子之间为反铁磁耦合能量更低.     

Optical spin orientation of a single manganese atom in a quantum dot

The magnetic state of a single magnetic atom (Mn) embedded in an individual semiconductor quantum dot is optically probed using micro-spectroscopy. A high degree of spin polarization can be achieved for an individual Mn atom localized in a quantum dot using quasi-resonant or fully-resonant optical excitation at zero magnetic field. Optically created spin polarized carriers generate an energy splitting of the Mn spin and enable magnetic moment orientation controlled by the photon helicity and energy. The dynamics and the magnetic field dependence of the optical pumping mechanism shows that the spin lifetime of an isolated Mn atom at zero magnetic field is controlled by a magnetic anisotropy induced by the built-in strain in the quantum dots. The Mn spin distribution prepared by optical pumping is fully conserved for a few microseconds. This opens the way to full optical control of the spin state of an individual magnetic atom in a solid state environment.     

Mn掺杂ZnS(110)表面的电子结构和磁性

采用基于密度泛函理论的第-性原理方法,研究Mn掺杂ZnS(110)表面的电子结构和磁性.计算分析不同掺杂组态的几何参数、形成能、磁矩、电子态密度以及电荷密度.结果表明:单个Mn原子掺杂,替位于表面第二层的Zn原子时体系形成能最低,说明该层是最稳定的掺杂位置.对于两个Mn原子的掺杂,当Mn与Mn之间呈反铁磁耦合时体系最稳定.体系的总磁矩和自由Mn原子的磁矩差别很小,但是Mn原子的局域磁矩却依赖于Mn原子的3d态和近邻S原子的3p态的杂化作用,即受周围S原子环境的变化影响较大.此外,分析电荷密度图得出Mn原子替换Zn原子后与S原子形成了更强的共价键.     

Zum Magnetismus von aufgedampften Silber-Mangan-Legierungen

Ag-Mn alloys are produced by simultaneous condensation of both components on a substrate at 30 °K. By this method one gets a statistic distribution of the Mn atoms in Ag. The susceptibility of unannealed films obeys Curie's law for all Mn concentrations up to 16 at. per cent. Above that concentration the Curie-Weiss law holds with a negative paramagnetic Curie temperature. The magnetic moment decreases with increasing Mn concentration. For small concentrations the magnetic moment of a Mn atom corresponds to a spin of 4/2. The temperature of spin ordering is proportional to the Mn concentration. Annealing the films to 300 °K changes the distribution of the Mn atoms and the magnetic properties. The magnetic measurements on annealed films qualitatively agree with known measurements on molten Ag-Mn alloys. The magnetic properties are discussed by using theoretical arguments given byFriedel, Ziman, andOverhauser.     

On the magnetic structure of PrMn2O5: a neutron diffraction study

The long-range magnetic ordering of PrMn(2)O(5) has been studied on polycrystalline samples from neutron diffraction and specific heat measurements. The onset of antiferromagnetic ordering is observed at T(N) ≈ 25 K. In the temperature interval 18 K < T < 25 K the magnetic structure is defined by the propagation vector k(1) = (1/2,0,0). Below 18 K, some additional magnetic satellites appear in the NPD patterns, which are indexed with k(2) = (0,0,1/2). Therefore, below 18 K the magnetic structure consists of two independent magnetic domains, defined by the propagation vectors k(1) and k(2). The magnetic structure of the k(1)-domain is given by the basis vectors (C(x),0,0) and (C(x)',0,0) for Mn(4h) and Mn(4f), respectively. In the k(2)-domain, the magnetic structure is defined by the basis vectors (0,0,G(z)) and (F(x)',G(y)',0) for Mn(4h) and Mn(4f), respectively. At T = 1.5 K, for the magnetic phase associated with k(1), the magnetic moments of the Mn atoms at the 4h and 4f sites are 1.82(7) and 1.81(6) μ(B), respectively; for the magnetic phase associated with k(2), the magnetic moments for the Mn(4h) and Mn(4f) atoms are 0.59(5) and 2.62(5) μ(B), respectively.     

Reorientation,multidomain states and domain walls in diluted magnetic semiconductors

The competition between surface/interface and intrinsic anisotropies yields a number of specific reorientation effects and strongly influences magnetization processes in diluted magnetic semiconductors as (Ga,Mn)As and (In,Mn)As. We develop a phenomenological theory to describe reorientation transitions and the accompanying multidomain states applicable to layers of these magnetic semiconductors. It is shown that the magnetic phase diagrams of such systems include a region of four-phase domain structure with four adjoining areas of two-phase domains as well as several regions with coexisting metastable states. We demonstrate that the parameters of isolated domain walls in (Ga,Mn)As nanolayers are extremely sensitive to applied magnetic field and can vary in a broad range. This can be used in microdevices of magnetic semiconductors with pinned domain walls. For (Ga,Mn)As epilayers with perpendicular anisotropy the geometrical parameters of domains have been calculated.     

Effects of the Mn/Co ratio on the magnetic transition and magnetocaloric properties of Mn1+xCo1-xGe alloys

We have investigated the magnetic transition and magnetocaloric effects of Mn 1+x Co 1 x Ge alloys by tuning the ratio of Mn/Co.With increasing Mn content,a series of first-order magnetostructural transitions from ferromagnetic to paramagnetic states with large changes of magnetization are observed at room temperature.Further increasing the content of Mn (x=0.11) gives rise to a single second-order magnetic transition.Interestingly,large low-field magnetic entropy changes with almost zero magnetic hysteresis are observed in these alloys.The effects of Mn/Co ratio on magnetic transition and magnetocaloric effects are discussed in this paper.     

Hidden magnetic configuration in epitaxial La(1-x) Sr(x) MnO3 films

We present an unreported magnetic configuration in epitaxial La(1-x) Sr(x) MnO3 (x ～ 0.3) (LSMO) films grown on strontium titanate (STO). X-ray magnetic circular dichroism indicates that the remanent magnetic state of thick LSMO films is opposite to the direction of the applied magnetic field. Spectroscopic and scattering measurements reveal that the average Mn valence varies from mixed Mn(3+)/Mn(4+) to an enriched Mn3+ region near the STO interface, resulting in a compressive lattice along the a, b axis and a possible electronic reconstruction in the Mn e(g) orbital (d(3)z(2)-r(2). This reconstruction may provide a mechanism for coupling the Mn3+ moments antiferromagnetically along the surface normal direction, and in turn may lead to the observed reversed magnetic configuration.     

密度泛函理论研究SinMn (n=2～14)团簇的结构和电子性质

采用密度泛函理论中的广义梯度近似对SinMn (n=2～14) 团簇的几何构型进行优化,并对能量、频率和电子性质进行了计算. 结果表明,当n≥10时,Mn原子完全陷入Si原子形成的笼内.二阶能量差分、分裂能和垂直电离势都表明Si5Mn和Si12Mn是稳定的团簇,且12是团簇的幻数.通过对电子性质的分析发现Si12Mn团簇具有较高的化学稳定性.布局数分析表明,在Si5Mn团簇中Mn原子的磁矩(3.923 μB)是最大的.较多的电荷转移以及Mn原子的4s, 3d态和Si原子的3s, 4p态的较强杂化是导致Mn原子磁矩减小的原因.当n≥7时,SinMn 的总磁矩是1 μB.     

ZnS(111)表面掺杂Mn的电子结构和磁性的第一性原理研究

应用基于密度泛函理论的第一性原理,研究Mn原子掺杂在ZnS(111)表面的电子结构和磁性.对于单原子的掺杂组态,替位表面第一层的Zn原子时体系形成能最低,说明该层是最稳定的掺杂位置.体系总磁矩取决于Mn原子的局域环境.而对于双掺杂组态,当Mn与Mn之间呈短程铁磁耦合作用时体系最稳定.这可由Mn原子和近邻S原子的p-d杂化作用解释.此时,体系的居里温度估算值为469 K,明显高于室温,具有理论指导意义.Mn原子和受主半导体之间的相互作用是自旋极化产生的主要原因.计算结果表明,该掺杂材料可以很好的用来制作稀磁半导体,具有良好的应用前景.     

Ruderman-Kittel-Kasuya-Yosida-like ferromagnetism in MnxGe1-x

The nature and origin of ferromagnetism in magnetic semiconductors is investigated by means of highly precise electronic and magnetic property calculations on MnxGe1-x as a function of the location of Mn sites in a large supercell. Surprisingly, the coupling is not always ferromagnetic (FM), even for large Mn-Mn distances. The exchange interaction between Mn ions oscillates as a function of the distance between them and obeys the Ruderman-Kittel-Kasuya-Yosida analytic formula. The estimated Curie temperature is in good agreement with recent experiments, and the estimated effective magnetic moment is about 1.7mu(B)/Mn, in excellent agreement with the experimental values, (1.4-1.9)mu(B)/Mn.     

Probing the spin state of a single magnetic ion in an individual quantum dot

The magnetic state of a single magnetic ion (Mn2+) embedded in an individual quantum dot is optically probed using microspectroscopy. The fine structure of a confined exciton in the exchange field of a single Mn2+ ion (S=5/2) is analyzed in detail. The exciton-Mn2+ exchange interaction shifts the energy of the exciton depending on the Mn2+ spin component and six emission lines are observed at zero magnetic field. Magneto-optic measurements reveal that the emission intensities in both circular polarizations are controlled by the Mn2+ spin distribution imposed by the exchange interaction with the exciton, the magnetic field, and an effective manganese temperature which depends on both the lattice temperature and the density of photocreated carriers. Under magnetic field, the electron-Mn interaction induces a mixing of the bright and dark exciton states.     

第一原理研究Mn掺杂LiNbO3晶体的磁性和光吸收性质

采用基于密度泛函理论和局域密度近似的第一性原理分析了Mn掺杂LiNbO₃晶体的结构, 磁性, 电子特性和光吸收特性. 文中计算了Mn占据Li位和Nb位体系的形成焓, 对应的形成焓分别为-8.340 eV/atom和-8.0062 eV/atom, 也就意味着Mn 原子优先占据Li位. 这也就意味着Mn原子占据Li位的掺杂LiNbO₃晶体结构更稳定. 磁性分析的结果显示, 其对应磁矩也比占据Nb位的高. 进一步分析磁性的来源, 自旋态密度结果显示: Mn掺杂LiNbO₃晶体的磁性主要源于掺杂原子Mn, Mn原子携带的磁矩高达 4.3 μ_B, 显示出高自旋结构. 由于Mn-3d与近邻O-2p及次近邻Nb-4d 轨道的杂化作用, 计算表明: 诱导近邻O原子及次近邻Nb原子产生的磁矩对总磁矩的贡献较小. 通过光学吸收谱的分析, 得出在可见光区Li位被Mn原子替代以后显示出更好的光吸收响应相比于Nb位. 本文还分析了O空位对于LiNbO₃晶体磁性与电子性质的影响, 结果显示O空位的存在可以增加Mn掺杂LiNbO₃体系的磁性.     

Mn/GaAs(001)的表面再构与Mn的磁矩研究

通过第一性原理计算，系统地研究了Mn/GaAs(001)表面的各种再构和相应的局域电子态密度分布，以及表面上Mn的磁矩与各种再构间的对应关系.结果发现，Mn的行为类似电荷施主，将向GaAs表面提供电子，数量依表面的需求而定；直接与Mn的磁矩相联系的d轨道，既可以向GaAs表面施予电子，以弥补Mn的s电子的不足，又可以吸纳因GaAs表面饱和而富余的s电子.这些概念可有效地简化对金属引起的半导体表面再构的理论描述. 关键词： 表面再构 Mn/GaAs(001) 第一性原理计算     

Nuclear orientation study of low temperature magnetization of54Mn impurity in ferromagnetic PtFe alloys

Low-temperature nuclear orientation of⁵⁴Mn in ferromagnetic Pt₉₅Fe₅ and Pt₉₀Fe₁₀ hosts has been investigated in 12–50 mK temperature range at external magnetic fields up to 1.2 T. Temperature dependence of the effective magnetic field B_eff on Mn has been observed and interpreted as an effect of misalignment of Mn magnetic moments with respect to the macroscopic magnetization direction at host magnetic saturation.     

(GaMn)As体系中Mn无序对其电子结构及磁性影响的第一性原理研究

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Electronic Structure And Magnetism of Novel Diluted Magnetic Semiconductors CdGeP 2 : Mn and ZnGeP 2 : Mn

Chalcopyrite II-IV-V 2 semiconductors CdGeP 2 : Mn and ZnGeP 2 : Mn are new types of diluted magnetic semiconductors (DMSs). Since their ferromagnetic Curie temperatures are much higher than room temperature, these DMSs are good candidates for materials to be used in spintronics devices. Their electronic and magnetic structures have been investigated using the first-principles calculations based on the Korringa-Kohn-Rostoker coherent-potential-approximation and local-density-approximation (KKR-CPA-LDA) methods. When Cd or Zn atoms are substituted by Mn atoms, the ground state magnetic structure is spinglass-like. On the other hand, if Mn atoms substitute Ge atoms, the system becomes ferromagnetic through the double-exchange mechanism. However, the calculation of the formation energies shows that this system is not energetically favorable. Instead, the system with vacancies (Cd, Vc, Mn)GeP 2 or a non-stoichiometric (Cd, Ge, Mn)GeP 2 are also ferromagnetic and, moreover, energetically stable. We conclude that either of these variants possess a ferromagnetic phase of the kind CdGeP 2 : Mn. Similar conclusions are obtained for ZnGeP 2 : Mn.