Electron momentum density, band structure, and structural properties of SrS

The electron momentum density, the electronic band structure, and the structural properties of SrS are presented in this paper. The isotropic Compton profile, anisotropies in the directional Compton profiles, the electronic band structure and density of states are calculated using the ab initio periodic linear combination of atomic orbitals method with the CRYSTAL06 code. Structural parameters of SrS—lattice constants and bulk moduli in the B1 and B2 phases—are computed together with the transition pressure. The computed parameters are well in agreement with earlier investigations. To compare the calculated isotropic Compton profile, measurement on polycrystalline SrS is performed using 5Ci-²⁴¹Am Compton spectrometer. Additionally, charge transfer is studied by means of the Compton profiles computed from the ionic model. The nature of bonding in the isovalent SrS and SrO compounds is compared on the basis of equal-valenceelectron-density profiles and the bonding in SrS is found to be more covalent than in SrO.     

Compton scattering study and electronic properties of vanadium carbide: A validation of hybrid functional

In this paper, we have reported the isotropic Compton profile of VC measured using high energy (661.65 keV) γ-radiations from a ¹³⁷Cs isotope. To compare the experimental momentum densities, we have also employed the linear combination of atomic orbitals (LCAO). In addition, energy bands, density of states and Fermi surface topology of VC have been computed using FP-LAPW and LCAO methods. It is seen that the LCAO with hybridization of density functional theory and Hartree-Fock (so called B3LYP) gives a better agreement with the present Compton profile experiment. This shows validation of an exact exchange part in hybrid density functional. On the basis of energy bands, we have discussed the microscopic origin for the anomalous behavior of hardness of VC. The relative nature of bonding in VC and NbC is also discussed in terms of valence charge densities and Mulliken′s population analysis. To establish the role of Compton profiles in computation of cohesive properties of refractory materials, we have also calculated for the first time the cohesive energy using the present experimental Compton profile and compared it with the existing data.     

Electron momentum density and phase transition in SrO

In this article, we present electron momentum density distribution and phase transition in SrO. The experimental values of momentum density have been measured using 5Ci ²⁴¹Am Compton spectrometer and analyzed using theoretical data obtained from the ab-initio linear combination of atomic orbitals method. The first-principles calculations of the total energy of SrO as a function of cell volume have also been carried out for the cubic rocksalt (B1) and cesium chloride (B2) phases. Several structural parameters, i.e. equilibrium lattice constant, transition pressure, bulk modulus, etc. of B1 and B2 phases have been calculated and compared with the previous investigations. We conclude that the stable phase of SrO is B1 and the phase transition from B1 to B2 occurs at 35.8?GPa.     

Renormalised-free-atom model and electron momentum distribution in magnesium metal

We have computed the Compton profile for magnesium metal using the renormalised-free-atom (RFA) model. It is shown that compared to the earlier LCAO and pseudopotential calculations, the RFA results are in better agreement with the experiment.     

First-principles investigation of AlAs at high pressure

The total energy of AlAs as a function of the unit cell volume has been calculated for the zinc blende, nickel arsenide and rock salt structures using the full potential linearized augmented plane wave (FPLAPW) method and the local density approximation for the exchange–correlation potential. AlAs is found to undergo a structural phase transition from ZnS type to NiAs type at 6.68 GPa, in good agreement with the experimental value of 7±5 GPa. The band structure, density of states and band gap pressure coefficients of the ZnS phase are also given. On the other hand, an accurate calculation of the linear optical functions (the refractive index and its pressure derivative, and both the imaginary and the real parts of the dielectric function) is performed for the photon energy range up to 11 eV. The results are compared with the few existing calculations and experimental measurements reported in the literature.     

压力下氮化铝相转变及结构性质的第一性原理研究

利用密度泛函理论(DFT)研究了AlN的六角纤锌矿结构(B4),岩盐矿结构(B1),过渡态中间相六方结构(Hexa)和过渡态中间相四方结构(Tetra),计算了AlN在不同压力下B4和B1结构和过渡态中间相六方结构和四方结构的焓值,计算发现B4和B1相的转变压力是17.27 GPa,低压区中间相六方结构稳定,高压区中间相四方结构更稳定,AlN的常见的B4结构是直接带隙结构,带隙宽度是4.095 eV,带隙宽度与外压力之间关系符合二次函数方程,与其它理论研究结果一致.     

Electronic structure and fourier transformed compton profiles of crystalline semiconductors

Model calculations for the Fourier transformed Compton profiles of tetrahedrally coordinated semiconductors are presented based on the Weaire-Thorpe model Hamiltonian and Gaussian LCAO ansatz functions. The results show that the information content of Compton profiles is complementary to that of the density of states. They are almost independent of parameters in the Hamiltonian and depend only on the shape of the ansatz functions. The position of the zeroes of the Fourier transformed Compton profile are seen to be determined by the Bravais lattice structure and the number of valence electrons in the unit cell.     

The pressure dependences of elastic and lattice dynamic properties of AlAs from ab initio calculations

Ab initio calculations,based on norm-conserving nonlocal pseudopotentials and density functional theory(DFT),are performed to investigate the structural,elastic,dielectric,and vibrational properties of aluminum arsenide(AlAs) with a zinc-blende(B3) structure and a nickel arsenide(B81) structure under hydrostatic pressure.Firstly,the path for the phase transition from B3 to B81 is confirmed by analyzing the energies of different structures,which is in good agreement with previous theoretical results.Secondly,we find that the elastic constants,bulk modulus,static dielectric constants,and the optical phonon frequencies vary in a nearly linear manner under hydrostatic pressure.What is more,the softening mode of the transversal acoustic mode at the X point supports the phase transition in AlAs.     

Effect of bcc-fcc phase transition on the compton profiles of iron

The effect of the- or bcc-fcc phase transition on the electron momentum distribution and Compton profiles of iron has been theoretically examined by a band structure calculation in the two phases. The calculated band Compton profile for the bcc phase shows a good agreement with the experimental results by Phillips and Weiss. The calculated directional Compton profiles show significant changes while going from the bcc to the fcc phase.     

Phase transition,electronic and optical properties of III-Sb compounds under pressure

III-V semiconductors are the backbone of optoelectronic industry. Here, we have performed first principle calculations to investigate the structural, electronic and optical properties of III-Sb (III = B, Al, Ga, Sb) compounds under the effect of pressure. The structural phase transition from zincblende to rocksalt phases is determined by the common tangent of the two E–V curves. The obtained results are in good agreement with the available literature. Compounds make electronic transition from semiconductors to metals under pressure. The calculated band structure in zincblende structure was compared with experimental and theoretical findings. Optical properties including real and imaginary parts of the complex dielectric function, frequency-dependent reflectivity and optical conductivity are explained to characterize the optical nature of these compounds in both phases.     

First principles study of the electronic structure and phonon dispersion of naphthalene under pressure

The structural, electronic and vibrational properties of crystalline naphthalene has been investigated within the framework of density functional theory including van der Waals interactions. The computed lattice parameters and cohesive energy have good agreement with experimental data. We study on the structural and electronic properties of the naphthalene under the hydrostatic pressure of 0–20 GPa. The isothermal equations of state calculated from the results show good agreement with experiment in the pressure intervals studied. The phonon dispersion curves have been computed at ambient and hydrostatic pressure of 10 and 20 GPa. We have also calculated the quasiparticle band structure of naphthalene with the G₀W₀ approximation.     

Pressure dependences of elastic and lattice dynamic properties of AlAs from ab initio calculations

Ab initio calculations, based on norm-conserving nonlocal pseudopotentials and density functional theory (DFT), are performed to investigate the structural, elastic, dielectric, and vibrational properties of aluminum arsenide AlAs with zinc-blende (B3) structure and nickel arsenide (B8₁) structure under hydrostatic pressure. Firstly, the path for the phase transition from B3 to B8₁ is confirmed by analyzing the energies of different structures, which is in good agreement with previous theoretical results. Secondly, we find that the elastic constants, bulk modulus, static dielectric constants, and the optical phonon frequencies are varying in a nearly linear manner under hydrostatic pressure. What is more, the softening mode of transversal acoustic mode at X point supports the phase transition in AlAs.     

Effect of high pressure on polymorphic phase transition and electronic structure of XAs (X=Al,Ga, In)

The structural and electronic properties of XAs (X = Al, Ga, In) under pressure have been investigated using ab-initio pseudo-potential approach within local density approximation in B3→B1→B2 phases. The values of phase transition pressures show reasonably good agreement with the experimental data and better than others. The B1→B2 phase transition in InAs is not seen. The volume collapse computed from equation of state (EOS) is found to be in good agreement with the experimental values. Under ambient conditions, the energy of B3 phase is lowest as compared to other phases, while at high pressures beyond B1→B2 phase transition, the energy of B2 phase is found to be lower than that of B1 phase showing correct stability of the phases. There is relatively smaller enthalpy associated with B3→B1 transition as compared to B3→B2 transition. The electronic structures have also been computed at different pressures. We have also reported the effect of pressure on energy gap and valence band width.     

Γ to Xzelectron transfer times in type-II GaAs/AlAs superlattices due to emission of confined and interface phonons

We calculate the Γ →  X_zelectron transfer times due to the emission of confined and interface LO phonons in type-II GaAs–AlAs and AlGaAs–AlAs superlattices. A dielectric continuum model is employed to describe the electron–phonon interaction, and the electron envelope wavefunctions are obtained from a Kronig–Penney model. The calculated transfer times are in good agreement with available experimental results. We have used two different sets of AlAs X-valley effective masses obtained from different experiments and we show that the transfer times calculated with the heavier masses are in closer agreement with the measured data.     

单带双谷超晶格理论

本文提出了一种便于计算的GaAs,AlAs和AlGaAs的解析能带。运用LCAO传输矩阵模型,得到了传输特征值和能量有效质量。由二能谷传输特征函数的研究,导出了异质界面的谷间转换,在此基础上提出了对称性变换器和对称性滤波器的新概念。使用能量有效质量及界面谷间转换系数,导出了单带双谷包络函数方程及其边界条件。把这一理论应用于GaAs/AlGaAs/AlAs系统算出了超晶格量子阱的束缚能级与波函数,并对这一广义有效质量理论的意义进行了讨论。 关键词：     

Structural,elastic, thermodynamic and electronic properties of LuX (X = N,Bi and Sb) compounds: first principles calculations

ABSTRACT

The structural, electronic, elastic and thermodynamic properties of LuX (X = N, Bi and Sb) based on rare earth into phases, Rocksalt (B1) and CsCl (B2) have been investigated using full-potential linearized muffin-tin orbital method (FP-LMTO) within density functional theory. Local density approximation (LDA) for exchange-correlation potential and local spin density approximation (LSDA) are employed. The structural parameters as lattice parameters a₀, bulk modulus B, its pressure derivate B’ and cut-off energy (E_c) within LDA and LSDA are presented. The elastic constants were derived from the stress–strain relation at 0 K. The thermodynamic properties for LuX using the quasi-harmonic Debye model are studied. The temperature and pressure variation of volume, bulk modulus, thermal expansion coefficient, heat capacities, Debye temperature and Gibbs free energy at different pressures (0–50 GPa) and temperatures (0–1600 K) are predicted. The calculated results are in accordance with other data.     

Mechanical,electronic and thermodynamic properties of TE-C36 under high pressure

The structural parameters, mechanical, electronic and thermodynamic properties of TE-C36 under high pressure were calculated via the density functional theory in combination with the quasi-harmonic Debye model. The results show that the pressure has significant effects on the equilibrium structure parameters, mechanical, electronic and thermodynamic properties of TE-C36. The obtained ground state structural parameters are in good agreement with previous theoretical results. The mechanically and dynamically stable under pressure were confirmed by the calculated elastic constants and phonon dispersion spectra. The elastic constants, elastic modulus, B/G ratio, Poisson’s ratio and Vicker’s hardness were determined in the pressure range of 0–100?GPa. The elastic anisotropy of TE-C36 under pressure are also determined in detail. The electronic structure calculations reveal that TE-C36 remains a direct band gap semiconductor when the pressure changes from 0 to 100?GPa, and the band gap decreases with increasing pressure. Furthermore, the pressure and temperature dependence of thermal expansion coefficient, heat capacity and Debye temperature are predicted in a wide pressure (0–90?GPa) and temperature (0–2500?K) ranges. The obtained results are expected to provide helpful guidance for the future synthesis and application of TE-C36.     

A minimal basis semi-ab initio approach to the band structures of semiconductors

The band structures of 32 of the most important semiconductor crystals are calculated using an efficient, minimal basis, orthogonalized LCAO method. These include the diamond structure of C, Si, Ge, α-Sn; the zinc blende structure of β-SiC, BN, BP, AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, InSb, β-ZnS, ZnSe, ZnTe, CdS, CdTe; the wurtzite structure of AlN, GaN, ZnO, α-ZnS, CdS, CdSe; the sodium chloride structure of CdO, GeTe, SnTe and trigonal Se and Te. The calculations, which involve diagonalizations of small size matrix equations yield results having the following characteristics: (1) satisfactory valence bands and lower conduction bands and bulk densities of states; (2) the gap sizes and the locations of valence band maximum and conduction band minimum in agreement with experiment; (3) reasonable values of fractional ionicity and electron and hole effective masses. These are achieved by fine-tuning the exchange parameters in the construction of the potentials. Application of this approach to the study of the electronic structures of disordered and other complex semiconductor systems is also discussed.     

Lattice dynamical properties of ScB2, TiB2, and V B2 compounds

We have investigated the structural and lattice dynamical properties of XB₂(X=Sc,V,Ti) by using first-principles total energy calculations. Specifically, the lattice parameters (a, c) of the stable phase, the bond lengths of X–B and B–B atoms, phonon dispersion curves and the corresponding density of states, and some thermodynamical quantities such as internal energy, entropy, heat capacity, and their temperature-dependent behaviours, are presented. The obtained results for structural parameters are in good agreement with the available experimental and other theoretical studies.