Mn掺杂GaN稀磁半导体的电磁特性研究

采用基于密度泛函理论的第一性原理平面波超软赝势法计算了不同浓度Mn掺杂GaN(Ga1-xMnxN,x=0.0625和0.1250)的晶格常数、能带结构和态密度,分析比较了掺杂前后GaN的电子结构和磁性.结果表明:Mn掺入后体系仍为直接带隙半导体,带隙宽度随Mn含量的增加逐步增大.Mn掺杂GaN均使得N2p与Mn3d轨道杂化,产生自旋极化杂质带,自旋向上的能带占据费米面,掺杂后的Ga1-xMnxN表现为半金属铁磁性,适合自旋注入;随着Mn掺杂浓度的增加,体系的半金属性有所增强.     

Mn掺杂GaN稀磁半导体的电磁特性研究

采用基于密度泛函理论的第一性原理平面波超软赝势法计算了不同浓度Mn掺杂GaN（Ga1-xMnxN, x=0.0625和0.1250）的晶格常数、能带结构和态密度,分析比较了掺杂前后GaN的电子结构和磁性。结果表明：Mn掺入后体系仍为直接带隙半导体,带隙宽度随Mn含量的增加逐步增大。Mn掺杂GaN均使得N 2p与Mn 3d轨道杂化,产生自旋极化杂质带,自旋向上的能带占据费米面,掺杂后的Ga1-xMnxN表现为半金属铁磁性,适合自旋注入;随着Mn掺杂浓度的增加,体系的半金属性有所增强。     

应力下MnGa合金体电子性质及磁性质的研究

采用密度泛函理论方法系统研究分析了四方结构MnGa合金体在a轴1GPa应力下的结构、形成、电子性质和磁性质.结果表明,应力下MnGa合金a, b轴晶格参数增大,c轴晶格参数减小,三轴夹角有偏离90°的趋势,晶胞体积增大. Mn-Ga不成键,Mn-Mn之间的强键作用进一步增强,Ga-Ga之间的强键作用消失. Mn-Mn结合键长和Ga-Ga结合键长均减小,而Mn-Ga间距增大,排斥作用减弱.应力下MnGa合金形成焓由-4.85 eV减小到-5.4 eV,其更容易生成.应力下其能带整体向下移动,导带和浅能级价带分布较宽,有效质量较小;深能级价带分布较窄,有效质量较大.自旋向下的电子能带没有带隙,自旋向上的电子能带有0.26 eV的间接带隙. s电子和p电子主要形成导带和浅能级价带,自旋极化较弱,d电子主要形成深能级价带,定域性和自旋极化最强.两种占位的Ga具有近乎相同的电子形态,Ga的s电子和Ga的p电子产生较明显的自旋极化,形成弱的磁性,Ga的d电子主要贡献深能级处的态密度,基本不贡献磁性质.两种占位的Mn主要贡献费米能处的态密度,Mn的d电子自旋极化最强,在费米能级下方Mn1自旋向下的电...     

Mn掺杂Mo_2FeB_2的电子结构,磁性和弹性的第一性原理研究（英文）

用第一性原理计算(Mo,Fe,Mn)_3B_2的结构稳定性、磁性、电子结构和弹性.过程中采用了密度泛函理论和超软赝势.研究表明反铁磁性具有最低的能量,为基态.计算所得的(Mo,Mn,Fe)B_2电子态密度和布局数与Mo_2FeB_2的类似.从电子态密度和重叠布局数发现,B-B和B-Mo为共价键,对剪切模量起促进作用.通过磁性分析,发现Fe和Mn原子起主要作用.然而,Mn的掺杂对硬质相Mo_2FeB_2的成键和弹性的影响微小.     

Mn掺杂ZnO光学特性的第一性原理计算

采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法计算了纤锌矿ZnO及不同量Mn 掺杂ZnO 晶体的电子结构,分析了掺杂对ZnO 晶体的能带结构、电子态密度、差分电荷分布的影响. 计算结果表明,随着Mn 掺杂含量的增加,ZnO 禁带宽度相应增加并且对紫外吸收区的光吸收能力也随之增强. 关键词： 密度泛函理论(DFT) 第一性原理 超软赝势 Mn掺杂ZnO     

Co和Mn共掺杂ZnO铁磁性的第一性原理

基于密度泛函理论(DFT)的总体能量平面波超软赝势方法,结合广义梯度近似(GGA),对Co单独掺杂ZnO和(Co,Mn)共掺杂ZnO的32原子超原胞体系进行了几何结构优化,计算了纤锌矿结构ZnO、Co-ZnO及(Co,Mn)共掺杂ZnO的能带结构、电子态密度,并对此进行了详细的分析。计算结果表明,ZnO中单独掺杂Co元素显示出铁磁性行为,Mn的引入减弱了Co-ZnO的铁磁性。     

双空位掺杂氟化石墨烯的电子性质和磁性

基于密度泛函理论,计算了外来原子X(Al,P,Ga,As,Si)双空位替代掺杂氟化石墨烯的电子特性和磁性.通过对计算结果分析发现,与石墨烯的双空位掺杂类似,氟化石墨烯的双空位掺杂也是一种较为理想的掺杂方式.通过不同原子掺杂,氟化石墨烯的电子性质与磁性均发生很大变化:Al和Ga掺杂使氟化石墨烯由半导体变为金属,并且具有磁性;P和A8掺杂使氟化石墨烯变为自旋半导体;Si掺杂氟化石墨烯仍是半导体,只改变带隙且没有磁性.进一步讨论磁性产生机制获得了掺杂原子浓度与磁性的关系,并且发现不同掺杂情况的磁性是由不同原子的不同轨道电子引起的.双空位掺杂不仅丰富了氟化石墨烯的掺杂方式,其不同电磁特性也使此类掺杂结构在未来的电子器件中具有潜在应用.     

Mn掺杂ZnO光学特性的第一性原理计算

采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法计算了纤锌矿ZnO及不同量Mn 掺杂ZnO 晶体的电子结构，分析了掺杂对ZnO 晶体的能带结构、电子态密度、差分电荷分布的影响. 计算结果表明，随着Mn 掺杂含量的增加，ZnO 禁带宽度相应增加并且对紫外吸收区的光吸收能力也随之增强.     

室温下(Ga,Mn)As中载流子的自旋弛豫特性

运用飞秒时间分辨抽运-探测克尔光谱技术,研究了室温下退火及未退火(Ga,Mn)As的载流子自旋弛豫的激发能量密度依赖性,发现电子自旋弛豫时间随激发能量密度增加而增大,而在同一激发能量密度下,退火样品比未退火样品具有更短的载流子复合时间、电子自旋弛豫时间和更大的克尔转角,显示DP机理是室温下(Ga,Mn)As的电子自旋弛豫的主导机理.退火(Ga,Mn)As的超快克尔增强效应显示其在超高速全光自旋开关方面的潜在应用价值,也为(Ga,Mn)As铁磁性起源的p-d交换机理提供了证据. 关键词： (Ga Mn)As稀磁半导体 时间分辨克尔光谱 电子自旋弛豫 DP机理     

本征空位缺陷对ZnO:Mn体系电子特性及磁性的影响

本文采用基于密度泛函理论的第一性原理赝势法,分析了ZnO:Mn掺杂体系中本征空位缺陷V_(Zn)和V_O分别出现在相对Mn为近邻、次近邻、远次近邻位置时体系的晶体结构、能带分布、态密度和磁性.结果表明:ZnO:Mn体系中V_(Zn)比V_O更容易产生,且两种缺陷均更容易在Mn的近邻位置形成.其中V_(Zn)的出现没有明显改变ZnO:Mn体系的带隙,然而会使体系的导电性增加,且V_(Zn)与Mn的距离越远,导电性越强.同时,V_(Zn)减弱了体系的磁性,但与V_(Zn)的位置无关. V_O的出现会使体系带隙变宽,且电导率显著低于无缺陷ZnO:Mn体系,但是其导电性会随着V_O与Mn的距离变远而增强.同时,V_O的出现不会影响体系原来的磁性.     

(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

关键词：     

Magnetic properties of (Ga,Mn)N ternaries and structural,electronic, and magnetic properties of cation-mixed (Ga,Mn)(As,N) and (In,Mn)(As,N) quaternaries

ABINIT simulation package with built in local density, generalized gradient, and spin local density approximations was used to investigate the structural, electronic, and magnetic properties of cation mixed (Ga,Mn)(As,N) and (In,Mn)(As,N) quaternaries with equal and fixed compositions of Ga, In, and Mn atoms. In particular, total energy minimization approach was used to compute the equilibrium structural parameters of zinc-blende (GaAs, InAs, and MnAs), wurtzite (GaN, InN, and MnN) binary parent compounds, as well as, the corresponding equilibrium parameters of (Ga,Mn)(As,N) and (In,Mn)(As,N) quaternary systems. The band structures of zinc-blende GaAs, InAs, and MnAs binary parent compounds were computed and analyzed. Spin polarized band structures of the cation mixed (Ga,Mn)(As,N) and (In,Mn)(As,N) quaternaries with equal compositions of Ga, In, and Mn cations were computed and analyzed using spin local density approximation based calculations. Moreover, the magnetic properties of (Ga,Mn)(As,N) and (In,Mn)(As,N) quaternaries with equal concentration of Ga, In, and Mn cations were investigated. Our results suggest that the two quaternary systems are nonmagnetic. An interpretation of our results is presented. In addition, the magnetic properties of (Ga,Mn)N nanocrystal ternaries constructed from doping GaN with one or two Mn atoms were investigated using Vienna Ab-initio Simulation Package (VASP) and compared with those of (Ga,Mn)(As,N) quaternaries.     

Defect-induced magnetic structure in (Ga(1)-(x)Mn(x))As

We show that magnetic structures involving partial disorder of local magnetic moments on the Mn atoms in (Ga(1)-(x)Mn(x))As lower the total energy, compared to the case of perfect ferromagnetic ordering, when As defects on the Ga sublattice are present. Such magnetic structures are found to be stable for a range of concentrations of As antisites, and this result accounts for the observed magnetic moments and critical temperatures in (Ga(1)-(x)Mn(x))As. We propose an explanation for the stabilization of the partially disordered magnetic structures and conclude that the magnetization and critical temperatures should increase substantially by reducing the number of As antisite defects.     

Prediction of enhanced ferromagnetism in (Ga,Mn)As by intrinsic defect manipulation

In the diluted magnetic semiconductor (Ga,Mn)As the excess of As incorporated as As antisites (As_Ga) is responsible for the hole compensation. The As_Ga defect can be transformed into a As interstitial–Ga vacancy pair (As_i–V_Ga) upon illumination. In this paper we study the effects of such a transition on the ferromagnetism of (Ga,Mn)As using density functional theory within the local spin density approximation. We find that the ferromagnetic order in (Ga,Mn)As is strongly enhanced if As_Ga are transformed into As_i–V_Ga pairs, since the hole compensation is reduced. This suggests a valuable way to tune the carrier concentration and hence the T_c in (Ga,Mn)As, without changing the Mn concentration nor the microscopic configuration of the Mn ions.     

Mn distribution and spin polarization in Ga(1-x)Mn x As

Using the density functional full-potential linearized augmented plane wave approach, the x-ray absorption and magnetic circular dichroism (XMCD) spectra of Ga(1-x)Mn x As are calculated. Significantly, XMCD of Mn is highly sensitive to the change in environment, and thus can be utilized to characterize impurity distribution. The nature of Mn-induced spin polarization on Ga and As sites, vital for the carrier mediated magnetic ordering, is discussed in light of computational and experimental results.     

Magnetization-switched metal-insulator transition in a (Ga,Mn)as tunnel device

We observe the occurrence of an Efros-Shklovskii gap in (Ga,Mn)As based tunnel junctions. The occurrence of the gap is controlled by the extent of the hole wave function on the Mn acceptor atoms. Using k.p-type calculations we show that this extent depends crucially on the direction of the magnetization in the (Ga,Mn)As (which has two almost equivalent easy axes). This implies one can reversibly tune the system into the insulating or metallic state by changing the magnetization.     

Diffusion of interstitial Mn in the dilute magnetic semiconductor (Ga,Mn)As: the effect of a charge state

Migration barriers for diffusion of interstitial Mn in the dilute magnetic semiconductor (Ga,Mn)As are studied using first-principles calculations. The diffusion pathway goes through two types of interstitial sites: As coordinated and Ga coordinated. The energy profile along the path is found to depend on the ratio of concentrations between substitutional and interstitial Mn in GaAs. Two regions of distinctly different behavior, corresponding to n-type and p-type (Ga,Mn)As, are identified. The difference in mobility is a reflection of the change in the charge state of Mn interstitials (double donors) that occurs in the presence of substitutional Mn impurities (acceptors). In addition, substitutional Mn impurities are shown to act as traps for interstitial Mn. The effective migration barrier for the positively doubly charged Mn interstitials in p-type (Ga,Mn)As is estimated to vary from 0.55 to about 0.95 eV.     

First-Principles Study of Magnetic Properties of TM_(13) and TM_(13)@Au_(32) Clusters(TM = Mn,Co)

The structural and magnetic properties of TM_(13 )and TM_(13)@Au_(32 )clusters(TM=Mn,Co)are studied by firstprinciples calculations.We find that the Au_(32 )cluster can tune not only the magnetic moment but also the magnetic coupling properties between the TM atoms of the TM cluster.The Au_(32 )cluster can increase the net magnetic moment of Mn_(13 )clusters while reducing that of Co_(13 )clusters.The interaction between Au and Mn atoms induces more Mn atoms to form spin parallel coupling,resulting in an increase of the total magnetic moment of Mn_(13 )clusters,while for the Co_(13 )clusters,the interaction between Au and Co atoms does not change the magnetic coupling states between the Co atoms,but reduces the magnetic moment of the Co atoms,leading to a decrease of the total magnetic moment of this system.Our findings indicate that the encapsulation of Au_(32 )clusters can not only raise the chemical stability of TM clusters,but also can tune their magnetic coupling properties and magnetic moment,which enables such systems to be widely applied in fields of spintronics and medical science.