The temperature-dependent elastic properties of B2-MgRE intermetallic compounds from first principles

The temperature-dependent elastic modulus of MgRE (RE=Y, Dy, Pr, Sc, Tb) intermetallics with B2-type structure are presented from first-principles quasistatic approach, in which the static volume-dependent elastic constants are obtained by the first-principles total-energy method within density functional theory and the thermal expansion is obtained from the quasiharmonic approach based on density-functional perturbation theory. The comparison between the predicted results and the available experimental data for a benchmark material NiAl provides good agreements. At T=0 K, our calculated values of lattice parameter and elastic moduli for MgRE intermetallics show excellent agreement with previous theoretical results and experimental data. With temperature increasing, we find that the elastic constants satisfy the stability conditions for B2 structures and follow a normal behavior with temperature, i.e., decrease and approach linearity at higher temperature and zero slope around zero temperature. In addition, the sound velocities as a function of temperature for the NiAl and MgRE intermetallics are calculated and the relations to phonon spectrums have also been discussed.     

第一性原理研究bct-C4碳材料的强度性质

本文采用第一性原理方法,分析了bct-C4碳材料的力学性质,尤其是抗压强度性质,并在研究中分析了在压缩过程中bct-C4碳的 键长随压缩应变的变化规律.计算结果表明, bct-C4碳材料不仅具有优秀的弹性性质和硬度性质,也具有优秀的强度特性, 其沿[100]晶向的抗压强度高于金刚石6.9%.本文的工作表明, bct-C4碳是一种高强度的碳同素异形体, 可以用于压缩包括金刚石在内的各种物质,并可用于研究物质在高压下的结构变化以及力、电学等性质. 同时,作为一范例,本文研究同样可以为寻找力学性质超越金刚石的物质提供参照.     

Anisotropic spin Hall effect from first principles

We report on first principles calculations of the anisotropy of the intrinsic spin Hall conductivity (SHC) in nonmagnetic hcp metals and in antiferromagnetic Cr. For most of the metals of this study we find large anisotropies. We derive the general relation between the SHC vector and the direction of spin polarization and discuss its consequences for hcp metals. Especially, it is predicted that for systems where the SHC changes sign due to the anisotropy the spin Hall effect may be tuned such that the spin polarization is parallel either to the electric field or to the spin current.     

Structural, electronic, magnetic and elastic properties of tetragonal layered diselenide KCo2Se2 from first principles calculations

The structural, elastic, magnetic and electronic properties of the layered tetragonal phase KCo₂Se₂ have been examined in details by means of the first-principles calculations and analyzed in comparison with the isostructural KFe₂Se₂ as the parent phase for the newest group of ternary superconducting iron-chalcogenide materials. Our data show that KCo₂Se₂ should be characterized as a quasi-two-dimensional ferromagnetic metal with highly anisotropic inter-atomic bonding owing to mixed ionic, covalent, and metallic contributions inside [Co₂Se₂] blocks, and with ionic bonding between the adjacent [Co₂Se₂] blocks and K sheets. This material should behave in a brittle manner, adopt enhanced elastic anisotropy rather in compressibility than in shear, and should show very low hardness.     

Superconducting properties of MgB2 from first principles

Solid MgB(2) has rather interesting and technologically important properties, such as a very high superconducting transition temperature. Focusing on this compound, we report the first nontrivial application of a novel density-functional-type theory for superconductors, recently proposed by the authors. Without invoking any adjustable parameters, we obtain the transition temperature, the gaps, and the specific heat of MgB(2) in very good agreement with experiment. Moreover, our calculations show how the Coulomb interaction acts differently on sigma and pi states, thereby stabilizing the observed superconducting phase.     

Elastic,electronic and optical properties of cotunnite TiO2 from first principles calculations

The ultrasoft pseudopotential technique is used to explore the elastic, electronic and optical properties of cotunnite TiO₂ using LDA and GGA proposed by Perdew Wang (PW91), Perdew–Burke–Ernzerhof (PBE) functional as defined by Wu and Cohen (PBEWC) and PBE functional for solids (PBESOL). The calculated elastic constants bulk modulus, shear modulus and Young’s modulus are in agreement with the previous theoretical reports. From our investigated shear anisotropy factors (A₁, A₂, and A₃), we infer that cotunnite TiO₂ is strong anisotropy in case of A₁ and A₂ and less anisotropy in case of A₃. The value of mean sound speed and Debye temperature are calculated using the obtained values of elastic moduli. The calculated structural parameters are in accord with the reported experiment and theoretical results. Our obtained values of direct bandgaps show an improvement over the other previous theoretical reports. The values of the dielectric constant (ε₁(ω)) of cotunnite TiO₂ calculated within LDA and GGA approximations are 7.655 (LDA (CA-PZ)), 7.578 (GGA (PW91)), 7.685 (GGA (WC)) and 7.655 (GGA (PBESOL)), which are slightly higher than the experimental values of rutile (6.69) and anatase (6.55) polymorphs. The obtained values of the refractive index are consistent with rutile TiO₂ and higher than anatase phase. The investigated imaginary part of dielectric constant and absorption spectrum reflect that the cotunnite TiO₂ is a weak photocatalytic material as compared to anatase and similar to rutile phases.     

The structural, elastic and thermodynamical properties of zinc-blend structure InN from first principles

A theoretical study of the structural, elastic and thermodynamic properties of the cubic zinc-blende (ZB) structure InN are presented in this paper by performing first principles calculations within local density approximation. The values of lattice constant, bulk modulus and its pressure derivatives and elastic constants are in excellent agreement with the available experimental data and other theoretical results. It is found that the ZB structure InN should be unstable above 20 GPa mechanically. The pressure and temperature dependencies of the bulk modulus, the heat capacity and the thermal expansion coefficient and the entropy S, as well as the Grüneisen parameter are obtained by the quasi-harmonic Debye model in the ranges of 0-1500 K and 0-25 GPa.     

Electronic structures and thermoelectric properties of La or Ce-doped Bi2Te3 alloys from first principles calculations

Thermoelectric properties of La or Ce-doped Bi₂Te₃ alloys were systematically investigated by ab initio calculations of electronic structures and Boltzmann transport equations. The Seebeck coefficient of p-type LaBi₇Te₁₂ and La₂Bi₆Te₁₂ was larger than that of Bi₂Te₃, because La doping increased the effective mass of carriers. On the other hand, the electrical conductivity of LaBi₇Te₁₂ and La₂Bi₆Te₁₂ decreased, which caused a reduction of power factor of these La-doped Bi₂Te₃ alloys in comparison with Bi₂Te₃. The influence of Ce doping on the band structure and thermoelectric properties of Bi₂Te₃ was similar to that of La doping. The theoretical calculation provided an insight into the transport properties of La or Ce-doped Bi₂Te₃-based thermoelectric materials.     

N掺杂钛酸盐的电子结构和磁性研究

基于密度泛函理论,从头计算了N掺杂立方结构钛酸盐的电子结构和磁学性质.结果表明,N掺杂钛酸盐在自旋极化状态下的总能量比自旋非极化状态下的总能量小,说明N掺杂钛酸盐的基态具有铁磁性.从态密度和自旋密度分析可知,其磁性源于掺杂的N 2p电子和价带顶O 2p电子间的p-p耦合作用. 关键词： 钛酸盐 电子结构 磁学性质     

L12型铝合金的结构、弹性和电子性质的第一性原理研究

运用第一性原理方法研究了L12型铝合金相Al3Sc和Al3Zr的晶体结构、电子结构和弹性.结合能和形成能的计算表明,两种合金具有较强的合金化能力,且Al3Zr较Al3Sc具有更强的结构稳定性.电子结构分析表明,费米能级以下较多的价电子数决定了Al3Zr具有较强的结构稳定性.计算并分析比较了两种合金相的单晶弹性常数(C11,C12和C44)以及多晶弹性模量(体弹性模量B、剪切模量G、杨氏模量Y、泊松比ν和各向异性因子A).通过对比实验和其他理论计算结果,进一步分析和解释了两种合金相的力学性质.     

Electronic and thermodynamic properties of B2-FeSi from first principles

The electronic and thermodynamic properties of B2-FeSi have been investigated using the first-principles method based on the plane-wave basis set. The calculated equilibrium lattice constant is in good agreement with available experimental and theoretical data. Our results have shown that B2-FeSi was a narrow gap semiconductor of above 0.055 eV and exhibited metallic characteristics. The density of states (DOS) can also describe orbital mixing. Using the quasi-harmonic Debye model, the thermodynamic properties of B2-FeSi have been analyzed. Variations of the Debye temperature Θ_D, thermal expansion α, heat capacity C_v, entropy S and the Grüneisen parameter γ on temperature T and pressure P were obtained successfully in the ranges of 0-2400 K and 0-140 GPa.     

Interatomic potentials for ionic materials from first principles calculations

Interatomic potentials for F^-…F^- and O^2-…O^2- from first principles calculations are presented and compared with previous estimates. The present non-coulombic non-polarised potential for F^2-₂ is close to that reported by Catlow and Hayns, while that for O^4-₂ is very similar to that obtained from electron-gas calculations. Electron correlation effects are found to make only a minor contribution to the short-range potentials of these systems.     

Anisotropic elastic properties of microtubules

The present study aims at providing insight into the acceleration mechanism of a bubble chain rising in shear-thinning viscoelastic fluids. The experimental investigation by the Particle Image Velocimetry (PIV), birefringence visualisation and rheological simulation shows that two aspects are central to bubble interactions in such media: the stress creation by the passage of bubbles, and their relaxation due to the fluids memory forming an evanescent corridor of reduced viscosity. Interactions between bubbles were taken into account mainly through a linear superposition of the stress evolution behind each bubble. An analytical approach together with the rheological consideration was developed to compute the rise velocity of a bubble chain in function of the injection period and bubble volume. The model predictions compare satisfactorily with the experimental investigation.     

Electronic and lattice vibrational properties of cubic BaHfO3 from first principles calculations

Through first principles calculations, we investigated the electronic structure and lattice vibrational properties of BaHfO₃. The optimized lattice constant of BaHfO₃ is in agreement with experimental and theoretical results. Our results show that cubic BaHfO₃ is an insulator with an indirect band gap of 3.5 eV. Besides, the calculation using the screened exchange local density approximation (sX-LDA) has been performed with the predicted minimum gap of 5.3 eV. The phonon dispersion curves of BaHfO₃ were also calculated. All positive phonon frequencies in the Brillouin zone were found, indicating the stability of BaHfO₃ structure.     

Pressure behaviour and thermal expansion of NiMnSb from first principles calculations

A computational study of the pressure and thermal behaviour of NiMnSb within the framework of density functional theory and the Debye-Grüneisen model is reported. The theoretical values of equilibrium lattice parameter, bulk modulus, its pressure derivative, Debye temperature, Grüneisen constant and coefficient of thermal expansion are estimated from electronic structure calculated by the full-potential nonorthogonal local-orbital minimum basis method (FPLO). The bulk modulus and its pressure derivative have been computed using the Murnaghan form of the equation of states. The volume-temperature dependence was obtained by minimisation of the free energy as a sum of the total energy of the rigid lattice and the free energy of the vibration lattice. The thermal expansion coefficient for the studied NiMnSb, obtained within the Debye theory including anharmonicity, is in good agreement with experimental results.     

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.     

Thermodynamics and elastic properties of Ta from first-principles calculations

<正>Within the framework of the quasiharmonic approximation,the thermodynamics and elastic properties of Ta, including phonon density of states(DOS),equation of state,linear thermal expansion coefficient,entropy,enthalpy, heat capacity,elastic constants,bulk modulus,shear modulus,Young’s modulus,microhardness,and sound velocity, are studied using the first-principles projector-augmented wave method.The vibrational contribution to Helmholtz free energy is evaluated from the first-principles phonon DOS and the Debye model.The thermal electronic contribution to Helmholtz free energy is estimated from the integration over the electronic DOS.By comparing the experimental results with the calculation results from the first-principles and the Debye model,it is found that the thermodynamic properties of Ta are depicted well by the first-principles.The elastic properties of Ta from the first-principles are consistent with the available experimental data.     

第一性原理研究Ir的热力学和弹性性质

基于准谐近似理论,运用第一性原理投影缀加波方法研究了Ir的热力学和弹性性质,得到Ir的声子谱、状态方程、热容、熵、焓和线膨胀系数,以及弹性常数、弹性模量、剪切模量和杨氏模量随温度的变化关系.结果表明,计算的Ir声子谱和有限的实验测量结果一致;考虑电子对体系自由能贡献后计算的热容、熵、焓和线膨胀系数与实验值符合较好;在2600 K时,Ir的电子定压热容占总定压热容的17％,因此在高温时电子对Ir定压热容的贡献是不能忽略的;理论预测的Ir室温下的弹性常数、弹性模量、剪切模量、杨氏模量和实验值测量值基本吻合,并随温度的增加而逐渐减小.     

Theoretical calculations of structural,electronic, and elastic properties of CdSe_(1-x)Te_x:A first principles study

The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of Cd Se_(1-x)Te_x in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA + U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure Cd Se and Cd Te binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.