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.     

First-Principles Study on Magnetic Properties of V-Doped ZnO Nanotubes

Electronic and magnetic properties of V-doped ZnO nanotubes in which one of Zn^2＋ ions is substituted by V^2＋ ions are studied by the first-principles calculations of plane wave ultra-soft pseudo-potential technology based on the spin-density function theory. The computational results reveal that spontaneous magnetization in Vdoped （9,0） ZnO nanotubes can be induced without p-type or n-type doping treatment, and the ferromagnetism is isotropic and independent of the chirality and diameter of the nanotubes. It is found that V-doped ZnO nanotubes have large magnetic moments and are ferromagnetic half-metal materials. Moreover, the ferromagnetic coupling among V atoms is generated by O 2p electron spins and V 3d electron spins localized at the exchanging interactions between magnetic transitional metal （TM） impurities. The appearance of ferromagnetism in V-doped ZnO nanotubes gives some reference to fabrication of a transparent ferromagnet which may have a great impact on industrial applications in magneto-optical devices.     

Manipulation of inherent characteristics of graphene through N and Mg atom co-doping; a DFT study

First-principles calculations were performed to investigate the structural, electronic, magnetic and optical properties of nitrogen (N) and magnesium (Mg) atom co-doped graphene systems. We observed that, N and Mg atom co-doping in graphene, introduces half-metallic properties in the electronic structure of graphene, introduces ferromagnetism behavior along with new trends in optical properties of graphene. Doping site and concentration of N and Mg atoms in graphene was changed and resulting effects of these changes on aforementioned properties were investigated. Through density of states plots we observed that, Mg atom sp orbitals mainly induced magnetic moments in graphene. It was revealed that, N/Mg atoms substitution in graphene introduces a red shift in absorption spectrum towards visible range and a finite absorption coefficient quantity value in 0 to 3 eV and 7 to 11 eV energy intervals is also produced, that is unavailable for absorption spectrum of intrinsic graphene. Moreover, N/Mg atoms co-doping produces increment in the reflectivity parameter of graphene in low lying energy region, while producing diminishing behavior in the higher energy range. These results offer a possibility to tune electronic, magnetic and optical characteristics of graphene sufficiently for utilization in graphene based spintronic and optoelectronic devices.     

退火氛围对掺杂ZnO薄膜磁性的影响

采用直流磁控反应共溅法制备了非磁性元素Al和磁性元素Co掺杂的ZnO薄膜, 样品原位真空退火后再空气退火处理. 利用X射线衍射仪(XRD) 和物理性能测量仪(PPMS) 对薄膜的结构和磁性进行了表征. XRD和PPMS结果表明, 不同的退火氛围对掺杂薄膜的结构和磁性有着很大的影响. 真空退火的Al掺杂ZnO薄膜没有观察到铁磁性, 而空气退火的样品却显示出明显的室温铁磁性, 铁磁性的来源与空气退火后导致Al和ZnO基体间电荷转移增强有关. 而对于Co掺杂ZnO薄膜, 真空退火后再空气退火, 室温铁磁性明显减弱. 其磁性变化与Co离子和ZnO基体间电荷转移导致磁性增强和间隙Co原子被氧化导致磁性减弱有关.     

Ru掺杂对闪锌矿ZnO磁光机理的影响

采用第一性原理方法,计算了Ru掺杂量为3.125 mt%—9.375 mt%范围内闪锌矿ZnO的电子结构、磁性参数和光学性质.计算结果表明,Ru掺杂量越高,体系的形成能越低,掺杂越容易,体系稳定性越高. Ru掺杂量为3.125 mt%时,体系表现出铁磁性;Ru掺杂量为6.25 mt%时,Ru-Ru间距为0.5671 nm的体系表现出铁磁性,Ru-Ru间距为0.4630 nm的体系表现出反铁磁性;Ru掺杂量为9.375 mt%时,体系表现出亚铁磁性.铁磁性系统的Ru-4d态在费米能级附近发生了明显的自旋劈裂效应,磁矩主要来源于Ru-4d态和O-2p态.上述特性说明,通过控制Ru在ZnO中的掺杂方式以及浓度,可以实现体系磁性的转变.在红外和远红外区域,掺杂对光学性质有较为显著的影响,各个掺杂方式均使该区域的吸收系数和反射率显著增大.这表明Ru掺杂闪锌矿ZnO可应用于磁、光一体的半导体材料.     

Electronic and optical properties of V doped AlN nanosheet: DFT calculations

Electronic and optical properties of pure and V-doped AlN nanosheet have been investigated using density functional theory, and the dielectric tensor is calculated using the random phase approximation (RPA). The results of structural calculations show that the V atoms tend to replace instead of aluminum atoms with the lowest formation energy. In addition, study of the electronic properties shows that pure AlN nanosheet is a p-type semiconductor that by increasing one V atom, it possesses the metallic properties and magnetic moment becomes Zero. Moreover, by replacing two V atoms, the half-metallic behavior with 100% spin polarization can be found, and each supercell gains a net magnetic moment of 3.99 µ_B. Optical properties like the dielectric function, the energy loss function, the absorption coefficients, the refractive index are calculated for both parallel and perpendicular electric field polarizations, and the results show that the optical spectra are anisotropic.     

Theoretical models of ferromagnetic III–V semiconductors

Recent materials research has advanced the maximum ferromagnetic transition temperature in semiconductors containing magnetic elements toward room temperature. Reaching this goal would make information technology applications of these materials likely. In this article we briefly review the status of work over the past five years which has attempted to achieve a theoretical understanding of these complex magnetic systems. The basic microscopic origins of ferromagnetism in the (III,Mn)V compounds that have the highest transition temperatures appear to be well understood, and efficient computation methods have been developed which are able to model their magnetic, transport, and optical properties. However many questions remain.     

Fe掺杂单壁ZnS纳米管磁性质

采用第一性原理密度泛函理论系统研究Fe原子掺杂单壁ZnS纳米管的结构和磁性质.首先比较掺杂纳米管的稳定性.结果表明,掺杂纳米管的形成能比纯纳米管的形成能低,说明掺杂过程是一个放热反应.单掺杂纳米管的总磁矩等于掺杂的磁性原子的磁矩,主要来自Fe原子3d态的贡献.Fe原子掺杂单壁ZnS纳米管趋向于反铁磁态.为了得到稳定的铁磁态,用一个C原子替代掺杂体系中的一个S原子.计算发现铁磁态的能量比亚铁磁态低0.164 eV的.在铁磁态和反铁磁态之间存在的巨大的能量差,表明此掺杂体系可能获得室温铁磁性.     

The role of 3d electrons in the appearance of ferromagnetism in the antiferromagnetic Ru2MnGe Heusler compound: a magnetic Compton scattering study

The antiferromagnetism in Ru(2)MnGe can be suppressed by the substitution of V by Mn and ferromagnetism appears. Synchrotron-based magnetic Compton scattering experiments are used in order to investigates the role of 3d electrons in the indirect/direct exchange interactions for the appearance of ferromagnetism. A small spin moment for the itinerant electron part on the magnetic Compton profile indicates that the metallic ferromagnet Ru(2)Mn(0.5)V(0.5)Ge has a weak indirect exchange interaction between the d-like and sp-like (itinerant) electrons. This suggests that the appearance of ferromagnetism is caused by the enhancement of the direct exchange interactions between d-d electrons in the Ru(2)MnGe Heusler compound. These findings indicate that the indirect exchange interaction between itinerant electrons and localized electrons is a significant key point for the appearance of ferromagnetism in this system.     

First-principles calculation of the structural,electronic,and magnetic properties of cubic perovskite RbXF_3(X = Mn,V,Co,Fe)

First-principles calculations by means of the full-potential linearized augmented plane wave method using the generalized gradient approximation with correlation effect correction(GGA+U) within the framework of spin polarized density functional theory(DFT+U) are used to study the structural,electronic,and magnetic properties of cubic perovskite compounds RbXF_3(X = Mn,V,Co,and Fe).It is found that the calculated structural parameters,i.e.,lattice constant,bulk modulus,and its pressure derivative are in good agreement with the previous results.Our results reveal that the strong spin polarization of the 3d states of the X atoms is the origin of ferromagnetism in RbXF_3.Cohesive energies and the magnetic moments of RbXF_3 have also been calculated.The calculated electronic properties show the half-metallic nature of RbCoF_3 and RbFeF_3,making these materials suitable for spintronic applications.     

Enhancement of ferromagnetism upon thermal annealing in plasma assisted MBE grown mixed-phase Mn-doped insulating TiO2 thin films

We have investigated the properties of Mn-doped thin films grown on SrTiO₃ (100) substrate by plasma assisted molecular beam epitaxy (PAMBE). The microstructural, electrical, optical, and magnetic properties of these thin films have been characterized systematically, with a primary focus on establishing a correlation between magnetic and electrical properties. We have shown that these thin films exhibit room temperature ferromagnetism, and appear to enhance ferromagnetism upon thermal annealing, though the films show high resistance. The possible mechanism for the phenomena is also discussed. It is suggested that the growth condition, oxygen vacancies and structural and interfacial defects, and the bound magnetic polaron (BMP) model account for the magnetism enhancement. PACS  75.50.Pp; 75.70.Ak; 71.55.Gs; 81.10.-h; 81.15.Hi; 85.75.-d     

The effect of surfactants on the magnetic and optical properties of Co-doped SnO2 nanoparticles

A series of Co-doped SnO₂ nanoparticles have been synthesized by the co-precipitation route. Different amounts of surfactant have been used in order to study the effect of surfactants (CTAB) on the magnetic and optical properties. Structural analyses reveal that Co dopants are substituted into rutile SnO₂ nanoparticles without forming any secondary phase. The increase of the surfactant promotes the adsorption of organic molecules on the surfaces of nanoparticles. Meanwhile, both the ferromagnetism and the orange emission drop progressively. The dependence of ferromagnetic properties on the surfactant concentration could be explained based on the bound magnetic polaron, where the carriers are provided by oxygen vacancies. XANES spectra reveal that the electrons transfer from Co 3d bands to the surfactant ions. Such electron-transfer process suppresses the formation of oxygen vacancies and leads to the decline of the ferromagnetism and optical emission.     

Alloying and magnetic disordering effects on phase stability of Co2 YGa (Y=Cr,V, and Ni) alloys: A first-principles study

The alloying and magnetic disordering effects on site occupation, elastic property, and phase stability of Co$_{2}Y$Ga ($Y={\rm Cr}$, V, and Ni) shape memory alloys are systematically investigated using the first-principles exact muffin-tin orbitals method. It is shown that with the increasing magnetic disordering degree $y$, their tetragonal shear elastic constant $C'$ (i.e., $(C_{11}-C_{12})/2$) of the $L2_{1}$ phase decreases whereas the elastic anisotropy $A$ increases, and upon tetragonal distortions the cubic phase gets more and more unstable. Co$_{2}$CrGa and Co$_{2}$VGa alloys with $y\geq0.2$ thus can show the martensitic transformation (MT) from $L2_{1}$ to $D0_{22}$ as well as Co$_{2}$NiGa. In off-stoichiometric alloys, the site preference is controlled by both the alloying and magnetic effects. At the ferromagnetism state, the excessive Ga atoms always tend to take the $Y$ sublattices, whereas the excessive Co atom favor the $Y$ sites when $Y={\rm Cr}$, and the excessive $Y$ atoms prefer the Co sites when $Y={\rm Ni}$. The Ga-deficient $Y={\rm V}$ alloys can also occur the MT at the ferromagnetism state by means of Co or V doping, and the MT temperature $T_{\rm M}$ should increase with their addition. In the corresponding ferromagnetism $Y={\rm Cr}$ alloys, nevertheless, with Co or Cr substituting for Ga, the reentrant MT (RMT) from $D0_{22}$ to $L2_{1}$ is promoted and then $T_{\rm M}$ for the RMT should decrease. The alloying effect on the MT of these alloys is finally well explained by means of the Jahn-Teller effect at the paramagnetic state. At the ferromagnetism state, it may originate from the competition between the austenite and martensite about their strength of the covalent banding between Co and Ga as well as $Y$ and Ga.     

Ferromagnets based on diamond-like semiconductors GaSb,InSb, Ge,and Si supersaturated with manganese or iron impurities during laser-plasma deposition

Properties of thin (30–100 nm) layers of diluted magnetic semiconductors based on diamond-like compounds III–V (InSb and GaSb) and elemental semiconductors Ge and Si doped with 3d impurities of manganese and iron up to 15% were measured and discussed. The layers were grown by laser-plasma deposition onto heated single-crystal gallium arsenide or sapphire substrates. The ferromagnetism of layers with the Curie temperature up to 500 K appeared in observations of the ferromagnetic resonance, anomalous Hall effect, and magneto-optic Kerr effect. The carrier mobility of diluted magnetic semiconductors is a hundred times larger than that of the previously known highest temperature magnetic semiconductors, i.e., copper and chromium chalcogenides. The difference between changes in the magnetization with temperature in diluted semiconductors based on III–V, Ge, and Si was discussed. A complex structure of the ferromagnetic resonance spectrum in Si:Mn/GaAs was observed. The results of magnetic-force microscopy showed a weak correlation between the surface relief and magnetic inhomogeneity, which suggests that the ferromagnetism is caused by the 3d-impurity solid solution, rather than ferromagnetic phase inclusions.     

Effect of impurity ions configurations on the magnetic properties of Mn-doped ZnO

The magnetic and electronic properties of Mn-doped ZnO are studied by first-principles calculations. It is found that the exchange interaction between Mn ions depends on the Mn-Mn distribution configuration and distance. We also found that the ferromagnetism can be existed when the Mn-Mn distance is large and Mn ions are distributed uniformly, and the long ranged ferromagnetism is explained by the interaction between Mn and O atoms. Thus, it is possible to tune ferromagnetism in Mn-doped ZnO semiconductors by controlling the doping position in ZnO lattice.     

Magnetic properties of Mn-doped tellurite flakes like microstructure

In the present study, we report the magnetic properties of manganese-doped (Mn-doped) tellurite flakes, which are microstructure-like arrangements synthesized using the sol-gel method. These flakes exhibit ferromagnetism at room temperature. A temperature-dependent magnetic study (M-T) revealed the structures to exhibit ferromagnetism (FM) below 300 K. From the X-ray absorption and magnetic studies, it is evident that ferromagnetism originates due to Mn doping. Because ferromagnetism occurs at room temperature, Mn-doped tellurite flakes could be a candidate for spintronic devices as dilute magnetic semiconductors.     

Theoretical study of enhanced ferromagnetism and tunable magnetic anisotropy of monolayer CrI3 by surface adsorption

Magnetic anisotropy energy (MAE) plays a key role for 2D magnetic materials, which have attracted significant attention for their promising applications in spintronic devices. Based on first-principles calculations, we have investigated the influence of surface adsorption on the ferromagnetism and MAE of monolayer CrI₃. We find that Li adsorption can dramatically enhance its ferromagnetism, and tune its easy magnetization axis to the in-plane direction from original out-of-plane at certain coverage of Li. The monotonic enhancement of in-plane magnetism in CrI₃ as the coverage of Li increases are attributed to electrostatic doping induced by charge transfer between Li atoms and I atoms, as supported by the charge doping simulation. The tunable robust magnetic anisotropy may open new promising applications of CrI₃–based materials in spintronic devices.     

V,Cr,Mn掺杂MoS2磁性的第一性原理研究

基于第一性原理的自旋极化密度泛函理论分别研究了过渡金属V, Cr, Mn掺杂单层MoS₂的电子结构、 磁性和稳定性. 结果表明: V和Mn单掺杂均能产生一定的磁矩, 而磁矩主要集中在掺杂的过渡金属原子上, Cr单掺杂时体系不显示磁性. 进一步讨论双原子掺杂MoS₂ 体系中掺杂原子之间的磁耦合作用发现, Mn掺杂的体系在室温下显示出稳定的铁磁性, 而V掺杂则表现出非自旋极化基态. 形成能的计算表明Mn掺杂的MoS₂体系相对V和Cr 掺杂结构更稳定. 由于Mn掺杂的MoS₂ 不仅在室温下可以获得比较好的铁磁性而且其稳定性很高, 有望在自旋电子器件方面发挥重要的作用. 关键词： 2')" href="#">单层MoS₂ 掺杂 铁磁态 第一性原理     

Optical properties of III-Mn-V ferromagnetic semiconductors

We review the first decade of extensive optical studies of ferromagnetic, III-Mn-V diluted magnetic semiconductors. Mn introduces holes and local moments to the III–V host, which can result in carrier mediated ferromagnetism in these disordered semiconductors. Spectroscopic experiments provide direct access to the strength and nature of the exchange between holes and local moments; the degree of itineracy of the carriers; and the evolution of the states at the Fermi energy with doping. Taken together, the diversity of optical methods reveal that Mn is an unconventional dopant, in that the metal to insulator transition is governed by the strength of the hybridization between Mn and its p-nictogen neighbor. The interplay between the optical, electronic and magnetic properties of III-Mn-V magnetic semiconductors is of fundamental interest and may enable future spin-optoelectronic devices.     

Ag-Cr共掺LiZnP新型稀磁半导体的光电性质

采用基于密度泛函理论的第一性原理平面波超软赝势法,对纯Li Zn P, Ag/Cr单掺和Ag-Cr共掺Li Zn P新型稀磁半导体进行了结构优化,计算并分析了掺杂体系的电子结构、磁性、形成能、差分电荷密度和光学性质.结果表明:非磁性元素Ag单掺后,材料表现为金属顺磁性;磁性元素Cr单掺后, sp-d杂化使态密度峰出现劈裂,体系变成金属铁磁性;而Ag-Cr共掺后,其性质与Ag和Cr单掺完全不同,变为半金属铁磁性,带隙值略微减小,导电能力增强,同时形成能降低,原子间的相互作用和键强度增强,晶胞的稳定性增强.通过比较光学性质发现,掺杂体系的介电函数虚部和光吸收谱在低能区均出现新的峰值,且当Ag-Cr共掺时介电峰峰值最高,同时复折射率函数在低能区发生明显变化,吸收边向低能方向延展,体系对低频电磁波吸收加强.