Vibrational and thermal properties of ScN and YN: quasi-harmonic approximation calculations and anharmonic effects

The structural, vibrational and thermal properties of rocksalt ScN and YN are investigated by using a first-principles plane-wave approach. The results are discussed in comparison with the similarly calculated results for rocksalt MgO and zincblende AlN. The thermal expansivity (α(V)) computed within the quasi-harmonic approximation shows that there are significant anharmonic effects in ScN and YN, which are comparable to those in MgO. Since no experimental results are available for α(V) of either ScN or YN, the anharmonic effects are accounted for by a variant of the very recently introduced effective semiempirical ansatz (Phys. Rev. B 2009 79 104304) for calculating anharmonic free energy, which does not require any input from experiment. The validity of this very simple approach is demonstrated first by applying it to MgO. For the considered phase of AlN, the quasi-harmonic approximation is valid up to very high temperatures, and the thus obtained α(V) is in good agreement with experiment. The values of α(V) for semiconductor transition metal nitrides that crystallize in the rocksalt phase are higher than those for the zincblende phase of group-IIIB nitrides, and a major part of these differences is due to the crystal structure.     

Electronic structure of ScN and YN： density-functional theory LDA and GW approximation calculations

The desirable physical properties of hardness, high temperature stability, and conductivity make the early transition metal nitrides important materials for various technological applications. To learn more about the nature of these materials, the local-density approximation(LDA) and GW approximation i.e. combination of the Green function G and the screened Coulomb interaction W, have been performed. This paper investigates the bulk electronic and physical properties of early transition metal mononitrides, ScN and YN in the rocksalt structure. In this paper, the semicore electrons are regarded as valance electrons. ScN appears to be a semimetal, and YN is semiconductor with band gap of 0.142eV within the LDA, but are in fact semiconductors with indirect band gaps of 1.244 and 0.544\,eV respectively, as revealed by calculations performed using GW approximation.     

Electronic structure and physical properties of ScN in pressure: density-functional theory calculations

Local density functional is investigated by using the full-potential linearized augmented plane wave （FP-LAPW） method for ScN in the hexagonal structure and the rocksalt structure and for hexagonal structures linking a layered hexagonal phase with wurtzite structure along a homogeneous strain transition path. It is found that the wurtzite ScN is unstable and the layered hexagonal phase, labelled as ho, in which atoms are approximately fivefold coordinated, is metastable, and the rocksalt ScN is stable. The electronic structure, the physical properties of the intermediate structures and the energy band structure along the transition are presented. It is found that the band gaps change from 4.0 to 1.0 eV continuously when c/a value varies from 1.68 to 1.26. It is noticeable that the study of ScN provides an opportunity to apply this kind of material （in wurtzite[h]-derived phase）.     

Investigation of structural stability and electronic properties of group III nitrides: a first principles study

The high-pressure structural phase transition, electronic, superconducting and elastic properties of group III nitrides (ScN, YN and LaN) are investigated by first principles calculation with the density functional theory. The calculated lattice parameters are in good agreement with the experimental and other theoretical values. Electronic structure reveals that these materials are semiconductors with an indirect band gap of 1.4, 0.87 and 0.65?eV for ScN, YN and LaN, respectively. The obtained cubic NaCl structure is energetically the most stable structure at ambient pressure. A pressure-induced structural phase transition from NaCl to CsCl structure is predicted. The structural phase transition of ScN, YN and LaN occurs at a pressure of 158, 132 and 26.5?GPa, respectively. On further increase in the pressure, semiconductor-to-metallic transition and superconductivity is observed in these nitrides. The estimated T _c values as a function of pressure for ScN, YN and LaN are 31.79, 15.50 and 12.84?K, respectively.     

Ab initio calculations of yttrium nitride: structural and electronic properties

Using first principles total energy calculations within the full-potential linearized augmented plane wave method, we have studied the structural and electronic properties of yttrium nitride (YN) in the three phases, namely wurtzite, caesium chloride and rocksalt structures. The calculations are performed at zero and under hydrostatic pressure. In agreement with previous findings, it is found that the favored phase for YN is the rocksalt-like structure. We predict that at zero pressure YN in the rocksalt structure is a semiconductor with an indirect bandgap of 0.8 eV. A phase transition from a rocksalt to a caesium chloride structure is found to occur at ∼134 GPa. Besides, a transition from an indirect (Γ−X) bandgap semiconductor to a direct (X−X) one is predicted at pressure of ∼84 GPa. For the electron effective mass of rocksalt YN, these are the first results, to our knowledge. The information derived from the present study may be useful for the use of YN as an active layer in electronic devices such as diodes and transistors.     

Structural properties and new phase transitions of ScN using FP-LMTO method

By full potential linear muffin-tin orbitals (FP-LMTO) method, we have studied the phase transitions of ScN under high pressures. The local density (LDA) approximation was used for the exchange and correlation energy density functional. The most important result is the prediction of the possibility of two phase transitions from the cubic rocksalt (NaCl) structure to the orthorhombic CaSi (Cmmc) structure above 252.5 GPa and to the tetragonal AuCu (P4/mmm) structure at 303.017 GPa, the first one (NaCl-CaSi) occurring at a lower pressure than the well known NaCl to CsCl transition (found here to be 324 GPa).     

Half-metallic ferromagnetism in rocksalt and zinc-blende MS (M=Li, Na and K): A first-principles study

First-principles full-potential linearized augmented plane-wave method is used to investigate the electronic structure and magnetic properties of hypothetical zinc-blende and rocksalt LiS, NaS and KS. We find that all the compounds except rocksalt LiS exhibit half-metallic ferromagnetism with an integer magnetic moment of 1.00 μ_B per formula unit. The ferromagnetism results from the spin-polarization of p states of anion S. Total energies calculations indicate the rocksalt phase is lower in energy than the zinc-blende one. The total energy differences are about 0.38, 0.36 and 0.32 eV per formula unit for LiS, NaS and KS, respectively. Meanwhile, it is shown that rocksalt NaS and KS have the half-metallic gaps of 0.22 and 0.41 eV, respectively, and the half-metallic gaps are 0.03, 0.46 and 0.65 eV for zinc-blende LiS, NaS and KS, respectively. We also find the half-metallicity is robust against the lattice contraction up to 7% and 13% for rocksalt NaS and KS, respectively. Although rocksalt LiS is nonmagnetic and metallic at the equilibrium lattice constant, it shows half-metallic ferromagnetism when the lattice constant is larger than 5.40 Å.     

Epitaxial strain induced ferroelectricity in rocksalt binary compound: Hybrid functional Ab initio calculation and soft mode group theory analysis

We have studied the detailed mechanism of epitaxial strain induced ferroelectricity in rocksalt binary compound by ab initio calculation and soft mode group theory analysis. By applying compressive strain, cubic binary rocksalt (F_m3m) transforms into tetragonal (I_4/mmm) structure. With increasing compressive strain, tetragonal structure becomes unstable against spontaneous transformation to lower symmetry tetragonal structure (I_4/mm), evident both from ab initio calculation and from soft mode group theory analysis. For the tensile strain, phase transition sequence can be cubic binary rocksalt to tetragonal (I_4/mmm) and to orthorhombic structure (I_m2m). From ab initio calculation and space group analysis, we propose that the epitaxial strain induced ferroelectricity of rocksalt binary compound is the generic property.     

Elastic,Piezoelectric and Acoustic Properties of Wurtzite MnO from Density Functional Calculation

The wurtzite MnO has been obtained lately and is expected to have large potential in varies applications.Since elastic properties are the bases of various applications, we calculate these properties of wurtzite MnO based on the density-functional theory and compare it with other two phases of MnO (rocksalt and zinc-blende MnO). The Young's modulus of wurtzite and zinc-blende MnO are 65.6 GPa and 73.4 GPa, respectively, which are much lower than those of rocksalt MnO (177.6 GPa). More importantly, both the Poisson ratio and the bulk modulus to shear modulus ratio indicate that wurtzite MnO should have much better ductile properties than rocksalt MnO. The calculated piezoelectric constants of wurtzite MnO are comparable to those of ZnO. This suggests wurtzite MnO is a good piezoelectric material.Furthermore, the slowness surfaces of acoustic waves of them are given from Christoffel equation.     

不同周期结构硅锗超晶格导热性能研究

构造了均匀、梯度、随机3种不同周期分布的硅/锗(Si/Ge)超晶格结构.采用非平衡分子动力学(NEMD)方法模拟了硅/锗超晶格在3种不同周期分布下的热导率,并研究了样本总长度和温度对热导率的影响.模拟结果表明:梯度和随机周期Si/Ge超晶格的热导率明显低于均匀周期结构超晶格;在不同的周期结构下,声子分别以波动和粒子性质输运为主;均匀周期超晶格热导率具有显著的尺寸效应和温度效应,而梯度、随机周期Si/Ge超晶格的热导率对样本总长度和温度的依赖性较小.     

First principles calculations of mechanical properties of cubic 5d transition metal monocarbides

The electronic and elastic properties of cubic 5d transition metal monocarbides in rocksalt, cesium chloride, and zinc blende structures have been studied by first principles calculations. The calculations show that the incompressibility for ReC in cesium chloride structure is even higher than that of diamond under pressure (above 89 GPa). The transformation pressure from zinc blende structure to rocksalt structure takes place at about 47 GPa for PtC. HfC-NaCl, ReC-CsCl, and HfC-ZnS have the smallest metallicity, leading to higher hardness. A valence electron number of 8/cell may be a stable valence shell configuration for 5d transition metal monocarbides in rocksalt and zinc blende structures.     

Electronic properties of cubic ScGaAs and ScGaN ternaries and superlattices

The electronic properties of both Sc_xGa_1−xAs and Sc_xGa_1−xN ternary alloy and superlattice systems are investigated within the first-principles full-potential linear muffin-tin orbitals method (FPLMTO) in its atomic sphere approximation (ASA) using the technique of empty spheres, which allows an accurate treatment of the interstitial regions. The phase transition from the rocksalt (B1) to the zinc blende (B3) structure is investigated and the possibility of zinc blende/zinc blende GaN/Sc_xGa_1−xN and GaAs/Sc_xGa_1−xAs superlattices is expected. Wide and direct gaps are found to be possible in these systems, predicting them as good candidates for optoelectronic applications.     

The influence of AlGaN/GaN superlattices as electron blocking layers on the performance of blue InGaN light-emitting diodes

P-AlGaN/P-GaN superlattices are investigated in blue InGaN light-emitting diodes as electron blocking layers.The simulation results show that efficiency droop is markedly improved due to two reasons:(i) enhanced hole concentration and hole carrier transport efficiency in AlGaN/GaN superlattices,and(ii) enhanced blocking of electron overflow between multiple quantum-wells and AlGaN/GaN superlattices.     

第一原理研究界面弛豫对InAs/GaSb超晶格界面结构、能带结构和光学性质的影响

通过广义梯度近似的第一原理全电子相对论计算, 研究了不同界面类型InAs/GaSb超晶格的界面结构、电子和光吸收特性. 由于四原子界面的复杂性和低对称性, 通过对InAs/GaSb超晶格进行电子总能量和应力最小化来确定弛豫界面的结构参数. 计算了InSb, GaAs型界面和非特殊界面(二者交替)超晶格的能带结构和光吸收谱, 考察了超晶格界面层原子发生弛豫的影响.为了证实能带结构的计算结果, 用局域密度近似和Hartree-Fock泛函的平面波方法进行了计算. 对不同界面类型InAs/GaSb超晶格的能带结构计算结果进行了比较, 发现界面Sb原子的化学键和离子性对InAs/GaSb超晶格的界面结构、 能带结构和光学特性起着至关重要的作用.     

Photoluminescence and the structure of heterointerfaces of (311)A-and (311)B-oriented GaAs/AlAs superlattices

GaAs/AlAs superlattices grown simultaneously on GaAs substrates with the (311)A and (311)B orientations have been studied by photoluminescence and high-resolution transmission electron microscopy with a Fourier analysis of images. A periodic interface corrugation is observed for (311)B superlattices. A comparison of the structure of (311)A and (311)B superlattices indicates that the corrugation occurs in both cases and its period along the $[01\overline 1 ]$ direction is equal to 3.2 nm. The corrugation is less pronounced in (311)B superlattices, wherein it exhibits an additional modulation (long-wavelength disorder) with the characteristic lateral size exceeding 10 nm. The vertical correlation of regions rich in GaAs and AlAs, which is well observed in (311)A superlattices, is weak in (311)B superlattices due to the occurrence of long-wavelength disorder. The optical properties of (311)B superlattices are similar to those of (100) ones and differ radically from those of (311)A superlattices. As distinct from (311)B, strong photoluminescence polarization anisotropy is observed for (311)A superlattices. It is shown that it is the interface corrugation rather than the crystallographic (311) surface orientation that determines the optical properties of (311)A corrugated superlattices with thin GaAs and AlAs layers.     

岩盐结构SrC(111)表面和(111)界面的d~0半金属性

利用第一性原理方法,本文研究了岩盐结构的SrC块材、(111)表面和(111)界面的电子结构和磁性.块材的SrC被证实是一个良好的d~0半金属铁磁体.计算结果显示(111)方向的C表面和Sr表面都保持了块材的半金属性.对于(111)方向四个可能的界面,态密度的计算显示C-Pb界面呈现半金属特性.本文对岩盐结构SrC块材、(111)表面和(111)界面半金属性的研究结果,将为高性能自旋电子器件的实际应用提供一定的理论指导.     

Magnetoresistive properties of nanostructured magnetic metals,manganites, and magnetic semiconductors

We consider methods for controlling magnetoresistive parameters of magnetic metal superlattices, manganites, and magnetic semiconductors. By reducing the thickness of ferromagnetic layers in superlattices (e.g., Fe layers in Fe/Cr superlattices), it is possible to form superparamagnetic clustered–layered nanostructures with a magnetoresistance weakly depending on the direction of the external magnetic field, which is very important for applications of such type of materials. Producing Mn vacancies and additionally annealing lanthanum manganites in the oxygen atmosphere, it is possible to increase their magnetoresistance by more than four orders of magnitude. By changing the thickness of p–n junction in the structure of ferromagnetic semiconductors, their magnetoresistance can be increased by 2–3 orders of magnitude.     

Excitonic molecules in type-II superlattices

Excitonic molecules in GaAs/AlAs type-II superlattices are numerically investigated. In spite of large difference of electronic structures between type-II and type-I superlattices, variational calculations show that the configuration of particles is similar to that in type-I superlattices. This is because the layer width is smaller than the extent of excitonic wavefunctions in the direction parallel to the layers in the present superlattices.     

Structural, optical and intraband absorption properties of vertically aligned In0.32Ga0.68As/GaAs quantum dots superlattices

The self-organization growth of In_0.32Ga_0.68As/GaAs quantum dots (QDs) superlattices is investigated by molecular beam epitaxy. It is found that high growth temperature and low growth rate are favorable for the formation of perfect vertically aligned QDs superlattices. The aspect ratio (height versus diameter) of QD increases from 0.16 to 0.23 with increase number of bi-layer. We propose that this shape change play a significant role to improve the uniformity of QDs superlattices. Features in the variable temperature photoluminescence characteristics indicate the high uniformity of the QDs. Strong infrared absorption in the 8–12 μm was observed. Our results suggest the promising applications of QDs in normal sensitive infrared photodetectors.