Heusler合金Li2AlX(X=Ga，In)的晶格动力学和电子特性

本文计算了Heusler合金Li₂AlGa和Li₂AlIn的晶格参数、体积模量、体积模量的一阶导数、 电子能带结构、声子色散曲线和声子态密度,并与密度泛函理论中的广义梯度近似计算结果进行比较. 计算的晶格参数与文献有很好的一致性. 两个Heusler合金的电子能带结构表明它们是半金属结构. 并利用声子色散曲线和声子密度图研究Heusler合金晶格动力学. Li₂AlGa和Li₂AlIn Heusler合金在基态呈现动力学稳定.     

Mechanical and lattice dynamical properties of the Re2C compound

In this work, density functional theory calculations on the structural, mechanical, and lattice dynamical properties of Re₂C within ReB₂‐type structure are reported. The generalized gradient approximation has been used for modeling exchange–correlation effects. We have predicted the lattice constants, bulk modulus, bond distances, elastic constants, shear modulus, Young's modulus, Poisson's ratio, hardness, Debye temperature, and sound velocities of this compound. Furthermore, the band structure, phonon dispersion curves and corresponding density of states are computed. The obtained results are in good agreement with the available experimental and other theoretical data. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Structural,electronic and vibrational properties of ordered intermetallic alloys CoZ (Z = Al,Be, Sc and Zr) from first-principles total-energy calculations

Self-consistent band calculations on four intermetallic compounds of the CsCl structure are presented. The calculations were performed employing the self-consistent ultrasoft pseudopotential method based on the density functional theory, within the local density approximation and the generalized gradient approximation. The calculations predicted that the equilibrium lattice constants are in excellent agreement with the experiment for CoAl and are 1% smaller than experimental values for CoBe, CoSc and CoZr, respectively. In the present study, ordered CoAl do not show any magnetic moment, whereas the other three compounds have moderate magnetic moments of about 0.2 and 0.7 Bohr magnetons (μ_B ) per atom. The elastic constants are calculated using two approaches, the energy-strain method and the use of phonon dispersion curves. The values obtained from the two methods are in reasonable agreement for the studied intermetallic compounds CoZ (Z?=?Al, Be, Sc and Zr). The brittleness and ductility properties of CoZ (Z?=?Al, Be, Sc and Zr) are determined by Poisson’s ratio σ criterion and Pugh’s criterion. The calculated elastic constants satisfy the mechanical stability criterion and the ductility of CoZr and CoSc is predicted by Pugh’s criterion. The band structure and density of states, and phonon dispersion curves have been obtained and compared with the available experimental results as well as with existing theoretical calculations. We studied and discussed the position of Fermi level for the selected four intermetallic compounds.     

Electronic structure,phase stability,and vibrational properties of Ir-based intermetallic compound IrX (X=Al,Sc, and Ga)

The phase stability and mechanical properties of B2 type IrX (X=Al, Sc and Ga) compounds are investigated. Self-consistenttotal-energy calculations in the framework of density functional theory using the Generalized Gradient Approximation (GGA) to determine the equations of state and the elastic constants of IrX (X=Al, Sc, and Ga) in the B2 phase have been performed. The calculations predicted the equilibrium lattice constants, which are about 1% greater than experiments for IrAl, 1.81% for IrGa, and 0.71% for IrSc compound. IrAl is shown to be the least compressible, and it is followed by IrGa and the IrSc compound. The phase stability of the studied compounds is checked. The brittleness and ductility properties of IrX (X=Al, Sc, and Ga) are determined by Poisson's ratio σ criterion and Pugh's criterion. IrGa compound is a ductile material; however, IrAl and IrSc show brittleness. The band structure and density of states (DOS), and phonon dispersion curves have been obtained and analyzed. The position of the Fermi level and the contribution of d electrons to the density of states near E_F is studied and discussed in detail. We also used the phonon density of states and quasiharmonic approximation to calculate and predict some thermodynamic properties such as constant-volume specific heat capacity of the B2 phase of IrX (X=Al, Sc and Ga) compounds.     

A first-principle study of the structural and lattice dynamical properties of CaX (X=S,Se, and Te)

We have studied structural, elastic, thermodynamic (Debye temperature and melting temperature), and lattice dynamical (phonon dispersion curves, heat capacity, and entropy) properties of CaX via ab initio calculations within the local density approximations. The results are compared with the available experimental and other theoretical data, and the agreement is, generally, quite good. We also predict the temperature and/or pressure-dependent behaviors of some mechanical, lattice dynamical, and thermodynamic properties for the same compounds.     

Lattice dynamics of some binary alloys

Summary The phonon dispersion frequencies for Cu₃Au, Cu₃Zn and Ni₃Fe alloys have been calculated using the model potential approach. The contribution of a short-range three-body interaction to the dynamical matrix has also been included in the present study. The theoretically computed phonon dispersion curves of these alloys are found to be in good agreement with the experimental data.     

Crystal structures,elastic, and lattice dynamical properties of BeB2, NaB2, and CaB2 from the first principles

Based on density functional theory, we have studied the structural stability, elastic, mechanical, and lattice dynamical properties of BeB₂, NaB₂, and CaB₂ compounds in AlB₂, OsB₂, and ReB₂ structures, respectively. Generalized gradient approximation has been used for modeling exchange-correlation effects. Our calculations indicate that ReB₂, AlB₂, and OsB₂ structures are energetically the most stable for BeB₂, NaB₂, and CaB₂ compounds, respectively. The results show that these structures are both mechanically and dynamically stable. The bulk modulus, elastic constants, shear modulus, Young’s modulus, Poisson’s ratio, Debye temperature, sound velocities, and anisotropic factors are also calculated and discussed. Furthermore, the phonon dispersion curves and corresponding phonon density of states are presented. Our structural and some other results are in agreement with the available experimental and theoretical data.     

LiNH2 的晶格动力学、介电性质和热力学性质第一性原理研究

采用基于密度泛函理论的平面波赝势方法,在局域密度近似下采用线性响应的密度泛函微扰理论计算了LiNH₂的晶格动力学、介电性质和热力学性质,得到了布里渊区高对称方向上的声子色散曲线和相应的声子态密度,分析了 LiNH₂的红外和拉曼活性声子频率,同时给出它的介电张量和玻恩有效电荷张量. 研究表明,LiNH₂存在小的各向异性,计算所得结果与实验值和其他理论值符合较好.最后,利用得到的声子态密度进一步预测了LiNH₂的热力学性质 关键词： 密度泛函理论 晶格动力学 热力学性质 第一性原理计算     

Phonon dispersion and thermodynamical properties in ZrB2, NbB2, and MoB2

The structural and lattice dynamical calculations are performed on ZrB₂, NbB₂, and MoB₂ compounds using the first-principles of total energy calculations. Generalized gradient approximations (GGA) are used to model exchange-correlation effects. Structural results of these calculations are consistent with past experimental data and other theoretical findings. Our lattice dynamical results regarding phonon dispersion curves and temperature-dependent behavior of thermodynamical properties (entropy, heat capacity, internal energy, and free energy) contribute to the existing literature on these compounds.     

CeO2的电子结构，光学和晶格动力学性质：第一性原理研究

基于考虑了Ce-4f电子间的库仑作用U和交换作用J的LDA+U方案,应用第一性原理计算系统研究了CeO₂的电子结构,光学和晶格动力学性质.电荷密度和电子局域函数的分布特征表明,CeO₂是属于共价键的绝缘体.介电常数、玻恩有效电荷张量和声子色散曲线的计算值和相应的实验结果符合得比较好. 关键词： 电子结构 光学性质 晶格动力学 第一性原理计算     

Lattice dynamics of ferromagnetic superconductor UGe2

This paper reports the lattice dynamical study of the UGe₂ using a lattice dynamical model theory based on pairwise interactions under the framework of the shell model. The calculated phonon dispersion curves and phonon density of states are in good agreement with the measured data.      

Electronic and pressure dependent vibrational properties of silicide Sr(Ni0.5Si0.5)2

We report a detailed ab initio study of the structural, electronic, and volume dependent elastic and lattice dynamical properties of Sr(Ni_0.5Si_0.5)₂. The calculations have been carried out within the local density functional approximation using norm-conserving pseudopotentials and a plane-wave basis. The phonon dispersion curves along the high-symmetry directions and phonon frequencies with their Grüneisen parameters at the Brillouin zone center are computed by using density functional perturbation theory while the elastic constants are calculated in metric-tensor formulation. The band structure, and partial densities of states and Fermi surface topology are also discussed.     

Ground state and lattice dynamical study of ionic conductors CaF2, SrF2 and BaF2 using density functional theory

The present paper reports a comprehensive and complementary study on structural, electronic and phonon properties of face centered cubic fluorites, namely CaF₂, BaF₂ and SrF₂, using first principles density functional calculations within the generalized gradient approximation. The calculated lattice constants and bulk modulus are in good agreement with available experimental data. The analysis of band structure and density of states confirms the ionic character for all the three fluorides. The phonon dispersion curves and corresponding phonon density of states obtained in the present work are consistent with the available experimental and other theoretical data. The LO-TO splitting is maximum for CaF₂, which confirms that the ionicity is maximum in the case of CaF₂. The phonon properties for SrF₂ have been calculated for the first time.     

A first-principles study on the structural, elastic, vibrational, and thermodynamical properties of BaX (X=S, Se, and Te)

Ab-initio calculations based on norm-conserving pseudopotentials and density functional theory (DFT) have been performed to investigate the structural, elastic, thermodynamic, and lattice dynamical (phonon dispersion curves) properties of BaX in rock-salt (B1) and CsCl (B2) structures. The results support the experimental and theoretical data in the existing literature. Findings are also presented for the temperature-dependent behaviors of some thermodynamic properties such as entropy, heat capacity, internal energy, and free energy for the same compounds in the B1 phase.     

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.     

Ground state and phonon spectrum of NiSi2

We have studied structural, electronic, elastic and dynamical properties of NiSi₂ by employing the plane wave pseudopotential method based on density functional theory within the local density approximation. The calculated lattice constant, bulk modulus and first-order pressure derivative of the bulk modulus are reported and compared with earlier available experimental and theoretical calculations. Numerical first-principles calculations of the elastic constants were used to calculate C₁₁, C₁₂ and C₄₄ for NiSi₂. The calculated electronic band structure has been compared with angle-resolved photoemission spectroscopy experimental data along the [100] and [111] symmetry directions. A linear response approach to density functional theory is used to derive the phonon dispersion curves and phonon partial density of states. Atomic displacement patterns for NiSi₂ at the Γ, X and L symmetry points are also presented.     

Phonon spectra of <Emphasis Type="Italic">L</Emphasis>1<Subscript>2</Subscript> Ni<Subscript>3</Subscript>Al and <Emphasis Type="Italic">B</Emphasis>2 NiAl: Ab initio calculations

Phonon spectra and phonon density of states of intermetallic compounds Ni₃Al and NiAl are studied using the ab initio linear-response method. The calculated phonon dispersion curves agree well with the inelastic neutron scattering data available for the crystals under study.     

First-principles study of elastic and vibrational properties of Ni<Subscript>2</Subscript>MnIn magnetic shape memory alloys

We present the results of ab initio calculations of lattice dynamics and the second order elastic stiffness constants of nickel-based magnetic shape memory alloy Ni₂MnIn in stoichiometric composition. The plane wave basis sets and pseudopotential method within spin-polarized generalized gradient approximation (σ-GGA) scheme of the density functional theory (DFT) is applied. Elastic constants are calculated by tetragonal and monoclinic isochoric strains on cubic L2₁ structure. The calculated elastic constants agree very well with the recent ultrasonic experimental data. Phonon dispersion spectra are investigated within linear response technique of the density functional perturbation theory (DFPT). A vibrational anomaly is observed in phonon spectra at the transverse acoustic mode (TA₂) in [ζ ζ0] direction at wavevector ζ = 0.3 as an indication of the structural instability of the system to shear deformation. This anomaly is also verified by the low shear modulus and large elastic anisotropy ratio. Phonon dispersion curves are in excellent agreement with the results of recent neutron diffraction experiments.     

First principles study and comparison of vibrational and thermodynamic properties of XBi(X= In,Ga, B,Al)

In the present work, vibrational and thermodynamic properties of XBi(X = B, Al, Ga, In) compounds are compared and investigated. The calculation is carried out using density functional theory(DFT) within the generalized gradient approximation(GGA) in a plane wave basis, with ultrasoft pseudopotentials. The lattice dynamical properties are calculated using density functional perturbation theory(DFPT) as implemented in Quantum ESPRESSO(QE) code. Thermodynamic properties involving phonon density of states(DOS) and specific heat at constant volume are investigated using quasiharmonic approximation(QHA) package within QE. The phonon dispersion diagrams for InBi, GaBi, BBi, and AlBi indicate that there is no imaginary phonon frequency in the entire Brillouin zone, which proves the dynamical stability of these materials. BBi has the highest thermal conductivity and InBi has the lowest thermal conductivity. AlBi has the largest and GaBi has the smallest reststrahlen band which somehow suggests the polar property of XBi materials. The phonon gaps for InBi, GaBi, BBi and AlBi are about 160 cm~(-1), 150 cm~(-1), 300 cm~(-1), and 150 cm~(-1), respectively. For all compounds,the three acoustic modes near the gamma point have a linear behavior. C_V is a function of T~3 at low temperatures while for higher temperatures it asymptotically tends to a constant as expected.     

Vibrational properties of Re2N and Re3N compounds

Using first-principles calculations, we have studied the structural, lattice dynamical and thermodynamical properties of the recently synthesized Re₂N and Re₃N compounds. The generalized gradient approximation is used to model exchange-correlation effects. The phonon dispersion curves are derived using the direct method. The calculated equilibrium lattice parameters are in overall agreement with the available experimental and theoretical results. The present phonon dispersion results show that both compounds are dynamically stable for the structures considered. The temperature-dependent behavior of thermodynamical properties, such as free energy, entropy, heat capacity, and internal energy, is also presented.