Mn/C共掺杂ZnS纳米管磁性质研究

采用第一性原理密度泛函理论系统地研究Mn原子单掺杂和双掺杂ZnS纳米管的结构、电子性质和磁性质.掺杂纳米管的形成能比纯纳米管形成能更低,表明掺杂是个放热过程.掺杂纳米管的能隙远小于纯纳米管能隙.计算结果表明Mn掺杂纳米管趋于反铁磁态.为了获得室温铁磁性,用一个C原子替代一个S原子.发现铁磁态能量比反铁磁态能量低0.454 eV.如此大的能量差表明这类材料中有可能获得室温铁磁性.     

Mn/C共掺杂ZnS纳米管磁性质研究（英文）

采用第一性原理密度泛函理论系统地研究Mn原子单掺杂和双掺杂ZnS纳米管的结构、电子性质和磁性质.掺杂纳米管的形成能比纯纳米管形成能更低,表明掺杂是个放热过程.掺杂纳米管的能隙远小于纯纳米管能隙.计算结果表明Mn掺杂纳米管趋于反铁磁态.为了获得室温铁磁性,用一个C原子替代一个S原子.发现铁磁态能量比反铁磁态能量低0.454 e V.如此大的能量差表明这类材料中有可能获得室温铁磁性.     

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.     

Mn2NiSn掺杂Ni、Co体系的结构与磁性研究

本文通过在Heusler合金Mn2NiSn中掺杂Ni、Co元素对其结构与磁性交换作用变化进行了研究。结果表明,在Mn2-xNi1+xSn体系中,随着Ni逐渐替代Mn,合金结构会由立方XA逐渐向L21结构转变。由于Ni原子相对于Mn原子具有较小的原子半径,Ni2MnSn相对于Mn2NiSn体积大概收缩1.2%。Mn含量的减少使得最近邻的Mn(A)-Mn(B)间反铁磁交换作用减弱,导致居里温度由x = 0时的519 K接近线性的降低到x=1时的340 K。当用Co元素替换部分Mn元素时,即Mn2-yCoyNiSn中,复杂的原子占位使得Mn(A)-Mn(B)交换作用降低的同时伴随着Co-Mn之间铁磁交换作用的增强,两者交换作用的竞争导致居里温度先降低后升高,临界点出现在y = 0.3处。在Mn2Ni1-zCozSn体系中,当Co替代部分Ni时,由于Ni-Mn之间的交换作用小于Co-Mn之间的交换作用,交换作用的增强导致居里温度随着Co含量的增加逐渐升高。室温下的饱和磁化强度也随着掺杂量的增大逐渐增大。     

Cr掺杂ZnS纳米管结构和磁性质

采用第一性原理密度泛函理论系统研究Cr原子单掺杂和双掺杂单壁ZnS纳米管的结构和磁性质.研究发现掺杂纳米管的形成能比纯纳米管的形成能低,说明掺杂过程是放热的.单掺杂纳米管的总磁矩主要来自Cr原子3d态的贡献.结果表明Cr原子掺杂单壁ZnS纳米管趋向于铁磁态.但铁磁态和反铁磁态的能量差仅为0.036 eV.为获得室温铁磁性,我们用一个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反铁磁态低0.497eV.表明此掺杂体系可能获得室温铁磁性.     

Half-Heusler合金Cu1-xFexMnSb的电子结构和反铁磁-铁磁相变简

基于密度泛函理论(DFT),使用局域密度近似(LDA)研究了Heusler合金Cu1-xFex MnSb的电子结构和反铁磁-铁磁相变.研究发现,两种磁状态下的合金晶格常数随掺杂浓度x变化很好地满足Vegard定理.当x0.5时,铁磁态合金的总磁矩很好地符合SP规律,然而当x0.5时,却发生了明显的偏离.由于整个体系存在RKKY和超交换磁耦合的竞争,因而在x=0.25时,我们观察到了独特的反铁磁—铁磁相变.进一步的态密度分析发现,Cu的掺杂浓度可以有效调整铁磁态合金的费米面位置,并且反铁磁态合金由于不同自旋方向的Mn原子的分波态密度相互补偿,总态密度形成了几乎完全对称的自旋向上带和自旋向下带.     

Cr掺杂ZnS纳米管结构和磁性质（英文）

采用第一性原理密度泛函理论系统研究Cr原子单掺杂和双掺杂单壁Zn S纳米管的结构和磁性质.研究发现掺杂纳米管的形成能比纯纳米管的形成能低,说明掺杂过程是放热的.单掺杂纳米管的总磁矩主要来自Cr原子3d态的贡献.结果表明Cr原子掺杂单壁Zn S纳米管趋向于铁磁态.但铁磁态和反铁磁态的能量差仅为0.036 e V.为获得室温铁磁性,我们用一个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反铁磁态低0.497e V.表明此掺杂体系可能获得室温铁磁性.     

Half-Heusler合金Cu1-xFexMnSb的电子结构和反铁磁-铁磁相变

基于密度泛函理论（DFT）,使用局域密度近似（LDA）研究了Heusler合金Cu1-xFexMnSb的电子结构和反铁磁-铁磁相变。研究发现,两种磁状态下的合金晶格常数随掺杂浓度x变化很好地满足Vegard定理。当x>0.5时,铁磁态合金的总磁矩很好地符合SP规律,然而当x<0.5时,却发生了明显的偏离。由于整个体系存在RKKY和超交换磁耦合的竞争,因而在x=0.25时,我们观察到了独特的反铁磁—铁磁相变。进一步的态密度分析发现,Cu的掺杂浓度可以有效调整铁磁态合金的费米面位置,并且反铁磁态合金由于不同自旋方向的Mn原子的分波态密度相互补偿,总态密度形成了几乎完全对称的自旋向上带和自旋向下带。     

Y12TM（TM=Sc、Ti、V、Cr、Mn、Fe、Co、Ni、Cu、Zn）团簇的电子结构与磁性研究

基于第一性原理,在密度泛函理论框架下,用广义梯度近似(GGA)研究了二十面体Y12TM(TM=Sc、Ti、V、Cr、Mn、Fe、Co、Ni、Cu、Zn)团簇的电子结构和磁性,计算了它们的束缚能(BE)、中心原子到表面原子的间距、最高占据轨道(HOMO)、最低占据轨道(LUMO)及其能隙.研究表明:Y13、Y12Sc、Y12Ti、Y12V、Y12Cr团簇的主体原子和杂质原子呈现出铁磁性作用,而Y12Mn、Y12Fe、Y12Co、Y12Ni、Y12Cu、Y12Zn团簇的主体原子和杂质原子呈现出反铁磁作用.     

3d过渡金属原子单层在Pd(001)表面磁性的第一性原理研究

用第一性原理基础上的超软赝势方法的总能计算，研究了3d过渡金属(Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn)在Pd(001)表面的单层p(1×1)和c(2×2)结构的表面磁性和总能. 所得结果表明：对于Sc, Ti, V和Cr只存在p(1×1)的铁磁性结构，而Mn只有c(2×2)的反铁磁结构存在. Fe, Co和Ni这三种元素上述两种结构都存在，但是总能上p(1×1)的铁磁结构要低些，因此是比较稳定的结构. 而Cu和Zn在该表面上的单层中不存在上述两种结构. 对于V的p(1×1)铁磁结构，计算得到的每个V原子磁矩为2.41μ_B，大于用全电子方法得到的0.51μ_B. 两种计算方法得到其他金属原子 (Cr，Mn，Fe，Co，Ni)的表面磁矩比较相近，都比孤立原子磁矩略小. 关键词： Pd(001)表面 过渡金属原子单层 表面磁性     

First-principles study of the stability,magnetic and electronic properties of Fe and Co monoatomic chains encapsulated into copper nanotube

By using first-principles calculations based on density-functional theory, the stability, magnetic and electronic properties of Fe and Co monoatomic chains encapsulated into copper nanotube are systematically investigated. The binding energies of the hybrid structures are remarkably higher than those of corresponding freestanding TM chains, indicating the TM chains are significantly stabilized after encapsulating into copper nanotube. The formed bonds between outer Cu and inner TM atoms show some degree of covalent bonding character. The magnetic ground states of Fe@CuNW and Co@CuNW hybrid structures are ferromagnetic, and both spin and orbital magnetic moments of inner TM atoms have been calculated. The magnetocrystalline anisotropy energies (MAE) of the hybrid structures are enhanced by nearly fourfold compared to those of corresponding freestanding TM chains, indicating that the hybrid structures can be used in ultrahigh density magnetic storage. Furthermore, the easy magnetization axis switches from that along the axis in freestanding Fe chain to that perpendicular to the axis in Fe@CuNT hybrid structure. The large spin polarization at the Fermi level also makes the hybrid systems interesting as good potential materials for spintronic devices.     

Giant magnetocrystalline anisotropies of 4d transition-metal monowires

The magnetocrystalline anisotropy energy (MAE) for ferromagnetic and antiferromagnetic freestanding monowires of 4d transition metals is investigated on the basis of first-principles calculations. Across the 4d series, the easy axis of the magnetization oscillates between two directions: perpendicular and along the wire axis. The largest values of the MAE occur at the end of the series. Giant values of 30-60 meV/atom can be obtained upon stretching Ru or Rh wires. Ru and Pd chains change the magnetization direction upon wire stretching, opening new perspectives in controlling the spin-dependent ballistic conductance in these structures.     

Study of magnetic and optical properties of Zn_(1-x)TM_xTe(TM = Mn,Fe,Co,Ni) diluted magnetic semiconductors:First principle approach

We present structural,magnetic and optical characteristics of Zn_(1-x)TM_xTe(TM = Mn,Fe,Co,Ni and x = 6.25%),calculated through Wien2 k code,by using full potential linearized augmented plane wave(FP-LAPW) technique.The optimization of the crystal structures have been done to compare the ferromagnetic(FM) and antiferromagnetic(AFM) ground state energies,to elucidate the ferromagnetic phase stability,which further has been verified through the formation and cohesive energies.Moreover,the estimated Curie temperatures T_c have demonstrated above room temperature ferromagnetism(RTFM) in Zn_(1-x)TM_xTe(TM =Mn,Fe,Co,Ni and x= 6.25%).The calculated electronic properties have depicted that Mn- and Co-doped ZnTe behave as ferromagnetic semiconductors,while half-metallic ferromagnetic behaviors are observed in Fe- and Ni-doped ZnTe.The presence of ferromagnetism is also demonstrated to be due to both the p-d and s-d hybridizations between the host lattice cations and TM impurities.The calculated band gaps and static real dielectric constants have been observed to vary according to Penn's model.The evaluated band gaps lie in near visible and ultraviolet regions,which make these materials suitable for various important device applications in optoelectronic and spintronic.     

Magnetic and electronic properties of Cr,Mn, and Fe adatoms on Si(001): A first-principles study

The magnetic and electronic properties of TM (TM=Cr, Mn, and Fe) adatoms adsorption on Si(001) surface are studied by means of the first-principles method. For the adsorption of a single TM atom on Si(001), we obtain decreasing spin moments and increasing adsorption energies as TM varies from Cr to Fe. In the case of TM dimers adsorption, the calculated results show that the spin coupling changes from antiferromagnetic (AFM) to ferromagnetic (FM) as the 3d electrons increased. AFM coupling is found to be preferred for Cr, while FM coupling is energetically favorable for Mn and Fe. In the case of TM wires, we find that the FM state is energetically preferred for Mn and Fe atoms on the Si(001) surface, while for Cr wires, the up–down–up state for P–M–M site Cr atoms seems to be more energy favorable. We also find that the silicon surfaces become metallic for the adsorption of TM wires.     

Magnetism and electronic structure of Mn- and V-doped zinc blende ZnTe from first-principles calculations

By means of the first-principles full potential linearized augmented plane-wave method within the local density approximation for the exchange-correlation functional, we have investigated the magnetism and electronic structure of Mn- and V-doped zinc blende ZnTe. Total energy calculations show that, for high doping concentration (12.5%), ZnTe:Mn has an antiferromagnetic ground state while the ferromagnetic state is more favorable than the antiferromagnetic state for ZnTe:V. Furthermore, ZnTe with a low doping of Mn (6.25%) has a stable ferromagnetic ground state, which is in agreement with the experimental results. The calculated magnetic moment of ZnTe doped with Mn (V) mainly originates from transition metal Mn (V) atom with a little contribution from Te atom due to the hybridization between Mn (V) 3d and Te 5p electrons. Electronic structure indicates that Mn-doped ZnTe is a semiconductor, but V-doped ZnTe shows a half-metallic characteristic. We also discuss the difference between electronic and magnetic properties for ZnTe doped with 12.5% and 6.25% Mn.     

Ab initio study of electronic and magnetic properties in TM-doped 2D silicon carbide

The magnetic properties of SiC monolayer with different TM atoms and substitutional sites are investigated using first-principles method. Magnetism is observed for all the TM dopants. The magnetic moments and binding energies are quite different between Si (TM_Si) and C (TM_C) sites. Dependent to the larger magnetic moments and binding energy, we also investigate the interaction between two Mn atoms in the TM_Si system. The results show that the ferromagnetic states are originated by the p–d hybridization mechanism between Mn and its neighboring C atoms. Moreover, the antiferromagnetic coupling is observed with increasing Mn-Mn distance, which can be explained by two-impurity Haldane-Anderson model using quantum Monte Carlo method.     

Magnetic Properties of CaMnO<Subscript>3</Subscript> Layers on the (100) Surface of BaTiO<Subscript>3</Subscript>

“Ab-initio” calculations of the electronic structure of the heterojunction (001) between cubic CaMnO₃ and BaTiO₃ perovskites are performed on the basis of density functional theory for different variants of magnetic ordering in calcium manganite. The paper considers some cases of ferromagnetic and antiferromagnetic A-type ordering. Comparison of the total energies of these structures shows that antiferromagnetic ordering in CaMnO3 is the most favorable. All the studied structures in a ferromagnetic state are half-metallic ferromagnets.     

Magnetism in transition-metal-doped silicon nanotubes

Using first-principles density functional calculations, we show that hexagonal metallic silicon nanotubes can be stabilized by doping with 3d transition metal atoms. Finite nanotubes doped with Fe and Mn have high local magnetic moments, whereas Co-doped nanotubes have low values and Ni-doped nanotubes are mostly nonmagnetic. The infinite Si24Fe4 nanotube is found to be ferromagnetic with nearly the same local magnetic moment on each Fe atom as in bulk iron. Mn-doped nanotubes are antiferromagnetic, but a ferrromagnetic state lies only 0.03 eV higher in energy with a gap in the majority spin bands near the Fermi energy. These materials are interesting for silicon-based spintronic devices and other nanoscale magnetic applications.     

First-principles study of transition metal linear monoatomic chains adsorption on boron nitride nanotube

Structural, electronic and magnetic properties of six 3d transition metals (TM=V, Cr, Mn, Fe, Co and Ni) linear monoatomic chains adsorbed on the (5,5) boron nitride nanotube (BNNT) at five different sites have been investigated by first-principle calculations. The results indicate all TM chains can be spontaneously adsorbed on the outer surface of the BNNT. The stable adsorption sites are different for different TM chains. All TM chains can be adsorbed on the N site, while the adsorption on the Z site is unstable. The dispersion character occurs in energy band curves of stable TM/BNNT systems and bring about the band gap disappearance in comparison with that of pure (5,5) BNNT. Interestingly, the TM/BNNT systems with nearly half-filled 3d metals V and Cr at H and N sites, as well as Mn at A site show a half-metal character and are usable in spintronics devices. The different electronic properties of BNNT can also be achieved through decorations of the same TM chain on different sites. The TM chain adsorbed BNNT systems exhibit high stability, promising electronic properties and high magnetic moments, which may be useful for a wide variety of next-generation nanoelectronic device components.     

Antiferromagnetic and semiconducting material CrNCN: Prediction from first-principles investigation

The structural stability and physical properties of CrNCN were studied using density functional theory with explicit electronic correlation (GGA+U). Calculated results indicate that the title compound, similar to MNCN (M=Mn, Fe, Co, Ni), is thermodynamically stable but mechanically unstable. Analysis of electronic and magnetic structures reveals that CrNCN is an antiferromagnetic semiconductor. However, the exact magnetic structure of CrNCN consists of an antiferromagnetic intralayer and a ferromagnetic interlayer, which differs from that of the type-II antiferromagnetic semiconductor MNCN (M=Mn, Fe, Co, Ni), which consists of a ferromagnetic intralayer and an antiferromagnetic interlayer.