Structural, thermodynamic and electronic properties of zinc-blende AlN from first-principles calculations

Structural, thermodynamic and electronic properties of zinc-blende AlN under pressure are investigated by first-principles calculations based on the plane-wave basis set. Through the analysis of enthalpy variation of AlN in the zinc-blende (ZB) and the rock-salt (RS) structures with pressure, we find the phase transition of AlN from ZB to RS structure occurs at 6.7 GPa. By using the quasi-harmonic Debye model, we obtain the heat capacity C_V, Debye temperature Θ_D, Grüneisen parameter γ and thermal expansion coefficient α. The electronic properties including fundamental energy gaps and hydrostatic deformation potentials are investigated and the dependence of energy gaps on pressure is analysed.     

高压下CaPo弹性性质和热力学性质的第一性原理研究

利用密度泛函理论的平面波赝势方法预测研究了CaPo从岩盐结构(B1结构)到氯化铯结构(B2结构)的相变以及B1结构CaPo高压下的弹性性质以及热力学性质等.通过等焓原理发现B1→B2的相变压力为22.8GPa. 同时计算了B1结构CaPo高压下的弹性常数以及剪切模量、杨氏模量等相关弹性参数,结果发现当压力超过20GPa时,B1结构CaPo开始不稳定了,这和等焓原理所得结果相符合. 最后通过Debye模型成功获取了B1结构C 关键词： 相变 弹性性质 热力学性质 CaPo     

Mg2Sn电子结构及热力学性质的第一性原理计算

采用基于第一性原理的赝势平面波方法系统地计算了Mg₂Sn基态的电子结构、弹性常数和热力学性质.计算结果表明Mg₂Sn的禁带宽度为0.1198eV.运用线性响应方法确定了声子色散关系和态密度,得出Mg₂Sn的热力学性质如等容比热和德拜温度.计算Mg₂Sn的热导率并与实验数据相比较. 关键词： 第一性原理 电子结构 弹性常数 热力学性质     

Phase transition and thermodynamic properties of TiO2 from first-principles calculations

The pressure induced phase transitions of TiO2 from anatase to columbite structure and from rutile to columbite structure and the temperature induced phase transition from anatase to rutile structure and from columbite to rutile structure are investigated by ab initio plane-wave pseudopotential density functional theory method(DFT),together with quasi-harmonic Debye model.It is found that the zero-temperature transition pressures from anatase to columbite and from rutile to columbite are 4.55 GPa and 19.92 GPa,respectively.The zero-pressure transition temperatures from anatase to rutile and from columbite to rutile are 950 K and 1500 K,respectively.Our results are consistent with the available experimental data and other theoretical results.Moreover,the dependence of the normalized primitive cell volume V/V0 on pressure and the dependences of thermal expansion coefficient α on temperature and pressure are also obtained successfully.     

First-principles calculations of structural and thermodynamic properties of BeB2 compound

The lattice parameter bulk modulus and pressure derivative of BeB2 are calculated by using the Cambridge Serial Total Energy Package （CASTEP） program in the frame of density function theory. The calculated results agree well with the average experimental data and other theoretical results. Through the quasi-harmonic Debye model, the dependences of the normalized lattice parameters a/ao, c/c0 and the normalized primitive cell volume V/Vo on pressure P, the variation of the thermal expansion coefficient ~ with pressure P and temperature T, as well as the dependences of the heat capacity Cv on pressure P and temperature T are obtained systematically.     

Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations

The lattice parameter, bulk modulus and its pressure derivative of the wurtzite-type aluminium nitride (w-AlN) are investigated by using the Cambridge Serial Total Energy Package (CASTEP) program in the framework of Density Functional Theory (DFT). The calculated results are in good agreement with the available experimental data and other theoretical results. Through the quasi-harmonic Debye model, the dependences of the normalized lattice parameters $a/a_{0}$ and $ c/c_{0}$, axial ratio $c/a$, normalized primitive-cell volume $V/V_{0}$, Debye temperature ${\it\Theta} _{\rm D} $ and heat capacity $C_{\rm V}$ on pressure $P $ and temperature $ T$ are obtained. It is found that the interlayer covalent interactions (Al-N bonds) are more (even a little) sensitive to temperature and pressure than intralayer ones (N--N bonds), which gives rise to a little lattice anisotropy in the w-AlN.     

Thermodynamic properties of cubic ZrC under high pressure from first-principles calculations

The elastic and thermodynamic properties of Zirconium carbide (ZrC) are investigated by ab initio plane-wave pseudopotential density function theory method. The obtained lattice constant, elastic constant and bulk modulus B are consistent with the experimental and theoretical data. Through the quasi-harmonic Debye model, the dependences of the normalized volume V/V ₀ and the bulk modulus B on pressure P, as well as the specific heat C _V on the temperature T are obtained successfully. The relationships of the thermal expansion α with temperature and pressure are also investigated, which indicate the temperature hardly has any effect on the thermal expansion α at high pressure. Supported by the National Natural Science Foundation of China (Grant No. 10776022)     

高压下固态Kr弹性性质、电子结构和光学性质的第一性原理计算

采用密度泛函理论中平面波基矢,模守恒赝势结合局域密度近似以及广义梯度近似对固态Kr在高压下的结构以及弹性性质进行了研究, 通过计算发现弹性常数,Debye温度以及声速都随压力的增大而增大,所计算的弹性常数与实验和其他的理论符合的很好. 利用Debye模型得到了固态Kr的热力学性质, 熵随压力的增大而减小,随温度升高而升高;而定容热容C_v,定压热容C_p则随温度升高而升高,而且C_v在达到一定温度时趋于定值,所得的热力学性质和实验值是相符的．最后还预测了固态Kr在高压下的电子结构和光学性质, 计算结果表明随压力的增加固态Kr的前沿能带变窄,光吸收系数增大,吸收峰增宽,电子更容易发生跃迁,固态Kr有可能转化为半导体． 关键词： Kr 第一性原理 弹性常数 光学性质     

Phase transition and thermodynamic properties of SrS via first-principles calculations

The phase transition of SrS from NaCl structure （B1） to CsCl structure （B2） is investigated by means of ab initio plane-wave pseudopotential density functional theory, and the thermodynamic properties of the B1 and the B2 structures are obtained through the quasi-harmonic Debye model. It is found that the transition phase from the B1 to the B2 structures occurs at 17.9 GPa, which is in good agreement with experimental data and other calculated results. Moreover, the thermodynamic properties （including specific heat capacity, the Debye temperature, thermal expansion and Griineisen parameter） have also been obtained successfully.     

SrS相变和弹性性质的第一原理计算

利用平面波赝势密度泛函方法和准谐德拜模型研究了SrS从NaCl结构到CsCl结构的相变以及弹性性质.在零温下,我们计算的相变压强为17.9 GPa,这与实验值和其他作者的计算值符合很好.研究还表明:相变压强随温度增加而非线性地增加,然而力学不稳性的压强随温度增加而线性地增加.     

Elastic and thermodynamic properties of vanadium nitride under pressure and the effect of metallic bonding on its hardness

By the particle-swarm optimization method, it is predicted that tetragonal P42mc, 141md, and orthorhombic Amm2 phases of vanadium nitride （VN） are energetically more stable than NaCl-type structure at 0 K. The enthalpies of the predicted three new VN phases, along with WC, NaC1, AsNi, CsCl type structures, are calculated each as a function of pressure. It is found that VN exhibits the WC-to-CsCl type phase transition at 256 GPa. For the considered seven crystal- lographic VN phases, the structures, elastic constants, bulk moduli, shear moduli, and Debye temperatures are investigated. Our calculated equilibrium structural parameters are in very good agreement with the available experimental results and the previous theoretical results for the NaC1 phase. The Debye temperatures of VN predicted three novel phases, which are all higher than those of the remaining structures. The elastic constants, thermodynamic properties, and elastic anisotropies of VN under pressure are obtained and the mechanical stabilities are analyzed in detail based on the mechanical stability criteria. Moreover, the effect of metallic bonding on the hardness of VN is also investigated, which shows that VNs in P42mc, 141md, and Amm2 phases are potential superhard phases. Further investigation on the experimental level is highly recommended to confirm our calculations presented in this paper.     

Structural and thermodynamic properties of OsN2 from first-principles calculations

We investigate the structural and thermodynamic properties of OsN2 by a plane-wave pseudopotential density functional theory method. The obtained lattice constant,bulk modulus and cell volume per unit formula are consistent with the available theoretical data. Moreover,the pressure-induced phase transition of OsN2 from pyrite structure to fluorite structure has been obtained. It is found that the transition pressure of OsN2 at zero temperature is 67.2 GPa. The bulk modulus B as well as other thermodynamic quantities of fluorite OsN2 (including the Gru¨neisen constant γ and thermal expansion α) on temperatures and pressures have also been obtained.     

高压下TiC的弹性、电子结构及热力学性质的第一性原理计算

利用基于密度泛函理论的第一性原理平面波赝势方法 并结合准谐徳拜模型研究了NaCl结构的TiC在高压下的弹性性质、电子结构和热力学性质. 计算所得零温零压下的晶格常数、体弹模量及弹性常数与实验值符合得很好. 零温下弹性常数和弹性模量随压强增大而增大. 通过态密度和电荷密度的分析, Ti-C键随压强增大而增强. 运用准谐德拜模型, 成功计算了TiC在高温高压下的体弹模量、熵、热膨胀系数、徳拜温度、 Grüneisen参数和比热容. 结果表明压强对体弹模量、热膨胀系数和徳拜温度的影响大于温度对其的影响. 热容随着压强升高而减小, 在高温高压下, 热容接近Dulong-Petit极限.     

First-principles calculations on the elastic and thermodynamic properties of NbN

<正>The elastic and thermodynamic properties of NbN at high pressures and high temperatures are investigated by the plane-wave pseudopotential density functional theory（DFT）.The generalized gradient approximation（GGA） with the Perdew-Burke-Ernzerhof（PBE） method is used to describe the exchange-correlation energy in the present work.The calculated equilibrium lattice constant a₀,bulk modulus B₀,and the pressure derivative of bulk modulus B₀’ of NbN with rocksalt structure are in good agreement with numerous experimental and theoretical data.The elastic properties over a range of pressures from 0 to 80.4 GPa are obtained.Isotropic wave velocities and anisotropic elasticity of NbN are studied in detail.It is indicated that NbN is highly anisotropic in both longitudinal and shear-wave velocities. According to the quasi-harmonic Debye model,in which the phononic effect is considered,the relations of（V-V₀）/V₀ to the temperature and the pressure,and the relations of the heat capacity C_V and the thermal expansion coefficientαto temperature are discussed in a pressure range from 0 to 80.4 GPa and a temperature range from 0 to 2500 K.At low temperature,C_V is proportional to T³ and tends to the Dulong-Petit limit at higher temperature.We predict that the thermal expansion coefficientαof NbN is about 4.20×10^-6/K at 300 K and 0 GPa.     

NbSi2奇异高压相及其热力学性质的第一性原理研究

采用基于粒子群优化算法的结构预测程序CALYPSO, 并结合第一性原理的VASP程序, 在175 GPa发现NbSi₂的奇异立方高压相. 在此结构中, Nb原子形成金刚石结构, 而Si原子则形成正四面体镶嵌在金刚石结构中. 声子谱计算结果表明该结构是动力学稳定的. 电子结构分析表明, 六角相和立方相NbSi₂均为金属, 对金属性贡献较大的是Nb原子, 而且Nb和Si原子之间存在明显的p-d杂化现象, 电荷更多地聚集在Si四面体中. 利用“应力应变”方法, 计算了NbSi₂的弹性常数, 分析了其体积模量、剪切模量、杨氏模量和德拜温度等热动力学性质随压力的变化并进行了详细的讨论. 根据剪切模量和体积模量的比值分析了NbSi₂两种相结构的脆性和延展性, 发现压力会导致六角相NbSi₂的延展性增加, 但对立方相结构的延展性影响较小; 采用经验算法计算了NbSi₂两种相结构硬度变化情况, 结合这一比值进行了详细的分析. 弹性各向异性计算结果表明, 随着压力增加, 六角结构的各向异性增强, 而立方结构的各向异性减小.     

β-PtO2: Phononic,thermodynamic, and elastic properties derived from first-principles calculations

β-PtO₂ is a useful transition metal dioxide, but its fundamental thermodynamic and elastic properties remain unexplored. Using first-principles calculations, we systematically studied the structure, phonon, thermodynamic and elastic properties of β-PtO₂. The lattice dynamics and structural stability of β-PtO₂ under pressure were studied using the phonon spectra and vibrational density of states. The vibrational frequencies of the optical modes of β-PtO₂ increase with elevating pressure; this result is comparable with the available experimental data. Then, the heat capacities and their pressure responses were determined based on the phonon calculations. The pressure dependence of the Debye temperature was studied, and the results were compared in two distinct aspects. The elastic moduli of β-PtO₂ were estimated through the Voigt–Reuss–Hill approximation. The bulk modulus of β-PtO₂ increases linearly with pressure, but the shear modulus is nearly independent of pressure. Our study revealed that the elastic stiffness coefficients C₄₄, C₅₅ and C₆₆ play a primary role in the slow variation of the shear modulus.     

铜钨合金高温高压性质的第一性原理研究

采用基于密度泛函理论的第一性原理方法,研究了三种不同比例铜钨合金(Cu3W,Cu W,Cu W3)的基态及高温、高压下的电子结构、弹性性质和热力学性质.弹性常数计算结果表明Cu3W为结构不稳定相,Cu W和Cu W3为结构稳定相,与声子色散曲线得到的结论一致.通过对态密度的分析,发现随压强的增大,金属键键能增大,并且态密度有向深能级移动的趋势.通过准简谐德拜模型和准简谐近似模型分别计算、分析和对比了三种铜钨合金在不同温度和压强下的体弹模量、热膨胀系数、德拜温度和比热容.     

First-principles calculations of elastic,phonon and thermodynamic properties of W

We investigate the elastic properties, lattice dynamical, thermal equation of state and thermodynamic properties of bcc phase W under high pressure using density functional theory. The calculated high-pressure elastic constants of bcc phase W agree well with experimental and theoretical data. Under compression, the phonon dispersion curves of bcc phase W do not show any anomaly or instability. Our calculated zero-pressure phonon dispersion curves are in excellent agreement with experiments. Within the quasiharmonic approximation, we predict the thermal equation of state and other properties including the thermal expansion coefficient, adiabatic bulk modulus, specific heat at constant volume and entropy.     

Structural and thermodynamic properties of Os from first-principles calculations

We investigate the structural, thermodynamic and electronic properties of Os by plane-wave pseudopotential density functional theory method. The obtained lattice constants, bulk modulus and cell volumes per formula unit are well consistent with the available experimental data. Especially, from our calculated bulk modulus, we conclude that Os is more compressible than diamond. Moreover, the temperature induced phase transition of Os from HCP structure to FCC structure has been obtained. It is found that the transition temperature of Os at zero pressure is 2702 K. However no transition pressure is found in our calculations. The effect of bulk modulus B as well as other thermodynamic properties of Os (including the thermal expansion α and the Grüneisen constant γ) on temperatures have also been studied. Our calculated thermal expansion α=1.510×10⁻⁵ K⁻¹ and the Grüneisen constant γ=2.227 for HCP structure at room temperature agree very well with the experimental data. The density of states for HCP structure at 0 K and FCC structure at transition temperature 2702 K are also investigated in our work.     

纤维锌矿结构GaN热力学性质的第一性原理计算(英文)

利用平面波赝势密度泛函方法,结合广义梯度近似,对纤维锌矿GaN的结构和热力学性质进行了计算,发现纤维锌矿结构GaN的最稳定的结构对应的结构参数为:u=0.3769,c/a=1.628,a=3.204,andc=5.216,所得结果与实验和其他理论的结果相符.通过准谐德拜模型,我们还成功得到了w-GaN的相对体积、热膨胀系数、热容和德拜温度等热力学量.