稀磁半导体(Ga1-xFex)As的电子结构,磁性及其稳定性的第一性原理研究

采用基于第一性原理的紧束缚近似线性muffin-tin轨道(TB-LMTO-ASA)的方法,在原子球近似的基础上计算了均匀掺杂的稀磁半导体(Ga1-xFex)As在各掺杂浓度下(x=1,1/2,1/4和1/8)的总能量,由能量最低原理得到其在各稳定点的晶格常数,磁性及相应态密度.计算结果表明了(Ga1-xFex)As的晶格常数随掺杂浓度的增大而减小,在各掺杂浓度下(除x=1)样品都是反铁磁态的,Fe 3d和As 4p之间杂化是引起样品电子结构和磁性变化的主要原因.     

成分和厚度的依赖

通过调整Mn的成分，系统地研究了Ni81Fe19/Ni100-xMnx双层膜的磁学性质，特别是交换偏置场(Hex)的变化.当Ni100-xMnx中Mn的原子百分比在534%到600%之间时，对于150nm的Ni81Fe19，得到了最大的交换偏置场175kA/m，同时由于Mn对Ni81Fe19层的扩散所造成的磁矩的降低小于20%；高角x射线衍射证明Ni100-xMnx的晶格常数随着Mn成分的改变而变化，Mn含量越多，其晶格常数越大；制备态Ni100-xMnx膜晶格常数与θ相NiMn膜晶格常数的接近程度与NiMn膜θ相形成的容易程度相对应.也研究了交换偏置场随着Ni１００-xMnx厚度的变化，第一次得到了当Ni100-xMnx中Mn的原子百分比为706%时，Ni81Fe19(150nm)/Ni100-xMnx(90nm)双层膜在经过240℃，5h退火后，可以有80kA/m的交换偏置场，此时铁磁层磁矩的大小几乎不变. 关键词： Ni81Fe19/Ni100-xMnx 交换偏置场     

Al_xIn_(1-x)As电子结构和光学性质的第一性原理研究

基于密度泛函理论,对各组分Al_xIn_(1-x)As(x为0～1)的晶体结构,电子结构和光学性质进行了第一性原理计算.结果显示,随Al组分x增加,Al_xIn_(1-x)As晶体各键长将缩短,键角发生变化,晶胞体积也将减小,晶格常数的变化符合Vegard定律.另外,随着Al组分x的增加,Al_xIn_(1-x)As的禁带宽度变宽,且能带有从直接带隙结构转变为间接带隙结构的趋势.具有较高In组分的Al_xIn_(1-x)As晶体在可见光区域中的光吸收能力更强,光谱响应范围更大.     

稀土掺杂对钴铁氧体电子结构和磁性能影响的理论研究

尖晶石型铁氧体是十分重要的磁性材料之一, 具有独特的物理性质、化学特性、磁学特性和电子特性. 其中尖晶石型钴铁氧体具有较好的电磁性质而被广泛应用. 本文基于密度泛函理论(DFT) 的第一性原理平面波赝势法, 结合广义梯度近似(GGA+U), 研究了CoRE_0.125Fe_1.875O₄ (RE = Nd, Eu, Gd)体系的电子结构和磁性能. 结果表明随着稀土元素从Nd到Gd掺杂体系晶胞的晶格常数呈递减趋势. 磁性能依赖于稀土离子(RE³⁺)4f轨道未配对的电子数, 掺杂Eu和Gd能够提高钴铁氧体体系的磁矩, 主要因为它们3+价态离子具有较多未配对的4f电子, 因而对磁性能的影响较大. 然而Nd 的掺杂对体系磁性能的影响很小, 这是由于它的离子半径较大, 导致晶格发生畸变.     

GaNAs基超晶格太阳电池的分子束外延生长与器件特性

采用分子束外延(MBE)生长技术生长了周期厚度不同的1 e V吸收带边的Ga N0.03As0.97/In0.09Ga0.91As应变补偿短周期超晶格(SPSL)。高分辨率X射线衍射(HRXRD)测量结果显示,当周期厚度从6 nm增加到20 nm时,超晶格的结晶质量明显改善。然而,当周期厚度继续增加时,超晶格品质劣化。对超晶格周期良好的样品通过退火优化,获得了具有低温光致发光现象的高含N量Ga NAs/In Ga As超晶格,吸收带边位于1 e V附近。使用10个周期的Ga NAs/In Ga As超晶格(10 nm/10 nm)和Ga As组成的p-i-n太阳电池的短路电流达到10.23 m A/cm2。经聚光测试获得的饱和电流密度、二极管理想因子与由电池暗态电流-电压曲线得到的结果一致。     

Half-Heusler合金NiMn1-xNbxSb的磁性和半金属稳定性

基于密度泛函理论的第一性原理计算,我们系统地研究了half-Heusler合金NiMn₁-_xNb_xSb的电子结构、磁性和半金属稳定性.结果表明合金的晶格常数和磁性分别很好地符合Vegard定理和S1ater-Pauling规则;当掺杂浓度为25%时,合金的费米面恰好位于其自旋向下带隙的中部.从而呈现最稳定的半金属性.此外,当前的研究也显示Ni-Mn和Ni-Nb之间的d电子杂化依赖于RKKY间接交换机制,共同贡献于合金的总磁矩.     

晶格各向同性应变对闪锌矿结构CrS和CrSe的半金属性和磁性的影响

采用基于密度泛函理论的全势能线性缀加平面波方法,对闪锌矿结构CrS和CrSe的电子结构进行自旋极化计算.闪锌矿相CrS和CrSe处于平衡晶格常数时为半金属性,它们的分子自旋磁矩都为4.00μ_B. 使晶体相对于平衡晶格在±10%的范围内发生各向同性应变,并计算闪锌矿相CrS和CrSe的电子结构.计算结果表明,闪锌矿相CrS和CrSe相对于平衡晶格的各向同性应变分别为-1%–10%和-4%–10%时仍然保持半金属铁磁性,并且分子总磁矩都稳定于4.00μ_B. 关键词： 各向同性应变 电子结构 半金属性 磁性     

Sb系half-Heusler合金磁性及电子结构的第一性原理研究

采用基于密度泛函理论的第一性原理方法,计算了Sb系half-Heusler合金XYSb(X=Ni,Pd,Pt;Y=Mn,Cr)的晶体结构、磁性及电子结构.计算结果表明,在平衡晶格常数下,合金NiMnSb为半金属,其他为金属.合金的总磁矩主要由Y元素自旋磁距贡献,随着元素X原子序数减小,费米能级移向自旋向下能带导带底;压缩使费米能级上移,远离Sb原子p能带,PtMnSb,PdMnSb与NiCrSb在压应力下可实现金属—磁性半金属转变. 关键词： 第一性原理 磁性 电子结构 金属—磁性半金属转变     

Fe原子薄片的磁性:第一性原理计算

使用基于密度泛函理论的第一原理方法,对Fe单层原子薄片在二维正方、二维六角晶格下的电子结构和磁学性质进行了系统研究.结果表明,二维正方、二维六角以及bcc晶格在平衡晶格常数下都具有磁性,其单位原子磁矩分别为2.65,2.54和2.20μ_В.对二维晶格在被压缩和被拉伸时的磁性计算表明,随着晶格的被拉伸,当最近邻原子间距大于4.40时,铁原子间的键合被拉断,体系单位原子的磁矩趋于孤立Fe原子的磁矩4μ_В;随着原子键长的减小,各体系的磁矩 关键词： Fe 原子薄片 磁性 从头计算     

高灵敏度Sb基量子阱2DEG的霍尔器件（英文）

用分子束外延技术将高灵敏度的In As/Al Sb量子阱结构的Hall器件赝配生长在Ga As衬底上。设计了由双δ掺杂构成的Hall器件的新结构,有效地提高了器件的面电子浓度。与传统的没有掺杂的In As/Al Sb量子阱结构的Hall器件相比,室温下器件电子迁移率从15 000 cm~2·V~(-1)·s~(-1)提高到16 000 cm~2·V~(-1)·s~(-1)。AFM测试表明材料有好的表面形态和结晶质量。从77 K到300 K对Hall器件进行霍尔测试,结果显示器件不同温度范围有不同散射机构。双δ掺杂结构形成高灵敏度、高二维电子气(2DEG)浓度的In As/Al Sb异质结Hall器件具有广阔的应用前景。     

碳、氧、硫掺杂二维黑磷的第一性原理计算

基于密度泛函理论的第一性原理平面波赝势方法,研究了二维黑磷中的碳原子(C P)、氧原子(C P)、硫原子(S P)掺杂的几何结构、磁学性质和电子结构.发现掺杂体系结构稳定,C P和O P体系形变较大,而S P体系形变较小;二维黑磷本身无磁矩,掺杂后都具有1μB的总磁矩.由于掺杂体系具有稳定的铁磁性,使其在自旋电子器件方面可发挥重要的作用.     

Ab initio study of the structural,electronic, elastic and magnetic properties of Cu2GdIn,Ag2GdIn and Au2GdIn

We preformed first-principle calculations for the structural, electronic, elastic and magnetic properties of Cu₂GdIn, Ag₂GdIn and Au₂GdIn using the full-potential linearized augmented plane wave (FP-LAPW) scheme within the generalized gradient approximation by Wu and Cohen (GGA-WC), GGA+U, the local spin density approximation (LSDA) and LSDA+U. The lattice parameters, the bulk modulus and its pressure derivative and the elastic constants were determined. Also, we present the band structures and the densities of states. The electronic structures of the ferromagnetic configuration for Heusler compounds (X₂GdIn) have a metallic character. The magnetic moments were mostly contributed by the rare-earth Gd 4f ion.     

Theoretical investigation on structural, magnetic and electronic properties of ferromagnetic GdN under pressure

The tight-binding linear muffin tin orbital (TB-LMTO) method within the local density approximation is used to calculate structural, electronic and magnetic properties of GdN under pressure. Both nonmagnetic (NM) and magnetic calculations are performed. The structural and magnetic stabilities are determined from the total energy calculations. The magnetic to ferromagnetic (FM) transition is not calculated. Magnetically, GdN is stable in the FM state, while its ambient structure is found to be stable in the NaCl-type (B₁) structure. We predict NaCl-type to CsCl-type structure phase transition in GdN at a pressure of 30.4 GPa. In a complete spin of FM GdN the electronic band picture of one spin shows metallic, while the other spin shows its semiconducting behavior, resulting in half-metallic behavior at both ambient and high pressures. We have, therefore, calculated electronic band structures, equilibrium lattice constants, cohesive energies, bulk moduli and magnetic moments for GdN in the B₁ and B₂ phases. The magnetic moment, equilibrium lattice parameter and bulk modulus is calculated to be 6.99 μ_B, 4.935 Å and 192.13 GPa, respectively, which are in good agreement with the experimental results.     

Phase stability,electronic, magnetic and elastic properties of Ni2CoZ(Z = Ga,Sn): A first principles study with GGA method and GGA+U approach

First principles calculations based on density functional theory are used to investigate the phase stability, electronic, magnetic and elastic properties of ferromagnetic metallic full-Heusler Ni₂CoZ(Z = Ga, Sn) alloys via the FP-LAPW method by the generalized gradient GGA and GGA+U approximations for the exchange and correlation energy, within the Perdew–Burke–Ernzerhof (PBE 96) parameterization. The results of calculating electronic structures and magnetic properties reveal that the both Ni₂CoGa and Ni₂CoSn crystallize in L2₁ phase with regular cubic structure. The two investigated compounds exhibit metallic ferromagnetic behaviors for the GGA+U calculation. The computation of elastic constants with GGA+U approach shows that our compounds are mechanically stable.     

Structural, electronic, and magnetic properties of Co-doped ZnO

Density functional theory based calculations have been carried out to study structural, electronic, and magnetic properties of Zn1-xCoxO (x = 0, 0.25, 0.50, 0.75) in the zinc-blende phase, and the generalized gradient approximation proposed by Wu and Cohen has been used. Our calculated lattice constants decrease while the bulk moduli increase with the increase of Co 2+ concentration. The calculated spin polarized band structures show the metallic behavior of Co-doped ZnO for both the up and the down spin cases with various doping concentrations. Moreover, the electron population is found to shift from the Zn-O bond to the Co-O bond with the increase of Co 2+ concentration. The total magnetic moment, the interstitial magnetic moment, the valence and the conduction band edge spin splitting energies, and the exchange constants decrease, while the local magnetic moments of Zn, Co, O, the exchange spin splitting energies, and crystal field splitting energies increase with the increase of dopant concentration.     

Magnetic and electronic structures of zinc-blende FeX (X=P,As, Sb) by first principles calculations

Magnetic and electronic structure calculations are carried out for hypothetical zinc-blende (zb) phase of FeX (X=P, As, Sb) by using the full-potential linearized augmented plane wave (FLAPW) method. For zb FeSb, the total energy has been calculated as a function of lattice constant in ferromagnetic (FM) and antiferromagnetic (AFM) states. We found that the ground state of zb FeSb is very stable with respect to compression and expansion of the unit cell. The magnetic moment of zb FeSb in the AFM state is increasing with the lattice constant. The magnetic and electronic structures calculations of FeAs (FeP) are carried out for the lattice constants of GaAs (GaP), InAs (InP), and Si. Our finding shows that AFM is the ground state for all of our calculated zb FeX compounds and do not belong to the class of zb half metallic ferromagnets.     

Electronic structures and magnetic couplings of B-, C-, and N-doped BeO

The electronic structures and magnetic properties of B-, C-, and N-doped BeO supercells are investigated by means of ab initio calculations using density functional theory. The magnetic exchange constants of C-doped BeO at different doping levels are also calculated. A phenomenological band structure model based on p-d exchange-like p-p level repulsion between the dopants is proposed to explain the magnetic ground states in B-, C-, and N-doped BeO systems. The evolution from the antiferromagnetic phase to the ferromagnetic phase of C-doped BeO supercell with C concentration decreasing can also be well explained using this model. The findings in this study provide a simple guide for the design of band structure for a magnetic sp-electron semiconductor.     

Electronic structure and magnetic properties of the quaternary perovskites LnMn3V4O12 (Ln = La,Nd and Gd)

ABSTRACT

Structural, electronic and magnetic properties of the quaternary perovskites LnMn₃V₄O₁₂ (Ln?=?La, Nd and Gd) are calculated using generalised gradient approximation along with Hubbard potential (GGA?+?U) within the frame work of density functional theory (DFT). It is observed that the calculated lattice constants are decreases as going from La→Gd due to the lanthanide’s contraction and found consistent with the experiments. The electron charge densities show that the Ln—O bond is ionic whereas the bond between Mn/V—O is covalent. The metallic nature of these compounds is confirmed by the overall band structures. The magnetic susceptibility curves show that all these compounds are anti-ferromagnetic and the exchange interactions play vital role in the magnetic properties of these perovskites. Furthermore, the electrical resistivities calculated by BoltzTrap code also verify the metallic nature of all these compounds. This study also confirms that in these compounds Mn 3d-states electrons are responsible for the magnetic behaviour whereas V 3d-states electrons for the electronic behaviour.     

第一性原理研究semi-Heusler合金CoCrTe和CoCrSb的半金属性和磁性

采用第一性原理的全势能线性缀加平面波方法,对semi-Heusler合金CoCrTe和CoCrSb的电子结构进行自旋极化计算.CoCrTe和CoCrSb处于平衡晶格常数时是半金属性铁磁体,其半金属隙分别为0.28和0.22 eV,晶胞总磁矩为3.00μB和2.00μB.CoCrTe和CoCrSb的晶胞总磁矩主要来自于Cr原子磁矩.Co,Te和Sb的原子磁矩较小,它们的磁矩方向与Cr原子的磁矩方向相反.使晶格常数在±13%的范围内变化(相对于平衡晶格常数),并计算CoCrTe和CoCrSb的电子结构.计算研究表明,CoCrTe和CoCrSb的晶格常数变化分别在-11.4%—9.0%和-11.2%—2.0%时仍具有半金属性,并且它们晶胞总磁矩稳定于3.00μB和2.00μB.