Structural and thermodynamic properties of AlB2 compound

We employ a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of DFT to calculate the equilibrium lattice parameters and the thermodynamic properties of AlB₂ compound with hcp structure. The obtained lattice parameters are in good agreement with the available experimental data and those calculated by others. Through the quasi-harmonic Debye model, obtained successfully are the dependences of the normalized lattice parameters a/a₀ and c/c₀ on pressure P, the normalized primitive cell volume V/V₀ on pressure P, the variation of the thermal expansion α with pressure P and temperature T, as well as the Debye temperature \Theta_D and the heat capacity C_V on pressure P and temperature T.     

First-Principles Calculations of Elastic Properties of LaNi5 Compound

The equilibrium lattice constants, temperature dependence of bulk modulus, the pressure dependence of the normalized volume V/V0, elastic constants Cij and bulk modulus of LaNi5 crystal are obtained using the firstprincipies piane-wave pseudopotential method in the GGA-PBE generalized gradient approximation as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus and temperature up to 2000 K and obtain the relationship between bulk modulus B and pressure at diFFerent temperatures. It is found that the bulk modulus B increases monotonously with increasing pressure. Moreover, the pressure dependences of Debye temperatures and the pressure derivatives of lattice constants are also successfully obtained. The calculated results are in agreement with the experimental data and the other theoretical results.     

Elastic and thermodynamic properties of c-BN from first-principles calculations

The elastic constants and thermodynamic properties of c-BN are calculated using the first-principles plane wave method with the relativistic analytic pseudopotential of the Hartwigen, Goedecker and Hutter (HGH) type in the frame of local density approximation and using the quasi-harmonic Debye model, separately. Moreover, the dependences of the normalized volume V/V₀ on pressure P, as well as the bulk modulus B, the thermal expansion α, and the heat capacity C_V on pressure P and temperature T are also successfully obtained.     

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.     

Structural and elastic properties of Ce2O3 under pressure from LDA+U method

We investigate the structural and elastic properties of hexagonal Ce₂O₃ under pressure using LDA+U scheme in the frame of density functional theory (DFT). The obtained lattice constants and bulk modulus agree well with the available experimental and other theoretical data. The pressure dependences of normalized lattice parameters a/a ₀ and c/c ₀, ratio c/a, and normalized primitive volume V/V ₀ of Ce₂O₃ are obtained. Moreover, the pressure dependences of elastic properties and three anisotropies of elastic waves of Ce₂O₃ are investigated for the first time. We find that the negative value of C ₄₄ is indicative of the structural instability of the hexagonal structure Ce₂O₃ at zero temperature and 30 GPa. Finally, the density of states (DOS) of Ce₂O₃ under pressure is investigated.     

Elastic and electronic properties of YNi2B2C under pressure from first principles

The elastic and electronic structure properties of YNi₂B₂C under pressure are investigated by performing the generalized gradient approximation (GGA) and local density approximation (LDA) correction scheme in the frame of density functional theory (DFT). The pressure dependences of the normalized lattice parameters a/a₀ and c/c₀, the ratio c/a, and the normalized primitive volume V/V₀ of YNi₂B₂C are also obtained. The lattice constants and bulk modulus obtained are in agreement with the available experimental and other theoretical data. We have also studied the pressure dependences of elastic properties. It is found that, as pressure increases, the elastic constants C₁₁, C₃₃, C₆₆, C₁₂, and C₁₃ increase, the variation of elastic constant C₄₄ is not obvious. Moreover, our compressional and shear wave velocities V_L=6.99 km/s and V_S=3.67 km/s as well as the Debye temperature Θ=549.7 K at 0 GPa compare favorably with the available experimental data. The pressure dependences of band structures, energy gap and density of states are also investigated.     

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)     

Theoretical Study of Compressibility and Thermoelasticity of LaNi5-xAlx （x= 0.3, 0.5 and 1.0）

The compressibility, the temperature dependence of bulk modulus, the pressure dependence of normalized volume V/V0, thermal expansion coefficient and Debye temperature of LaNi5-xAlx compounds are successfully obtained using the first-principles plane-wave pseudopotential （PW-PP） method, the EOSFIT6.0 software and the quasiharmonic Debye model. The rapid decrease of relative lattice constant a/a0 shows that the deformation is easier in directions normal to the c-axis than that along it. The relationships between bulk modulus B and pressure at different temperatures are also analysed. It is found that the bulk modulus B increases monotonically with increasing pressure. Moreover, the pressure dependences of thermal expansion and Debye temperature are also successfully obtained. The calculated results are in agreement with the experimental data.     

First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS

In this paper the elastic and thermodynamic properties of the cubic zinc-blende structure BeS at different pressures and temperatures are investigated by using \textit{ab initio} plane-wave pseudopotential density functional theory method within the generalized gradient approximation (GGA). The calculated results are in excellent agreement with the available experimental data and other theoretical results. It is found that the zinc-blende structure BeS should be unstable above 60GPa. The thermodynamic properties of the zinc-blende structure BeS are predicted by using the quasi-harmonic Debye model. The pressure-volume-temperature ($P-V-T$) relationship, the variations of the thermal expansion coefficient $\alpha$ and the heat capacity $C_{V}$ with pressure $P$ and temperature $T$, as well as the Gr\"{u}neisen parameter-pressure-temperature ($\gamma -P-T$) relationship are obtained systematically in the ranges of 0--90GPa and 0--2000K.     

First-principles study of structural and thermodynamic properties of osmium

We employ the first-principles plane wave pseudopotential density functional theory method to calculate the equilibrium lattice parameters of osmium and the thermodynamic properties of hcp structure osmium. The obtained lattice parameters are in good agreement with the experimental data investigated up to 58.2 GPa using radial X-ray diffraction (RXRD) together with lattice strain theory in a diamond-anvil cell and the available theoretical data of others. Through the quasi-harmonic Debye model, the dependencies of the normalized lattice parameters a/a₀ and c/c₀ on pressure P, the normalized primitive volume V/V₀ on pressure P, the Debye temperature Θ_D and the heat capacity C_V on pressure P and temperature T, as well as the variation of the thermal expansion α with temperature and pressure are obtained successfully.     

First-Principles Calculations of Elastic Properties of Cubic Ni2MnGa

Dependence of bulk modulus on both pressure and temperature, the elastic constants Cij and the pressure and temperature dependence of normalized volume V/Vo of cubic Ni2MnGa alloy are successfully obtained using the first-principles plane-wave pseudopotential （PW-PP） method as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus and temperature up to 800 K and obtain the relationships between bulk modulus B and pressures at different temperatures. It is found that the bulk modulus B increases monotonically with increasing pressure. Moreover, the temperature dependences of the Debye temperature are also analysed. The calculated results are in agreement with the available experimental data and the previous theoreticM results.     

高压下TiAl3结构及热动力学性质的第一性原理研究

采用平面波赝势密度泛函理论研究了钛铝系金属间化合物TiAl₃的结构性质, 计算值与实验值及其他理论值相符合. 通过准谐德拜模型研究了TiAl₃的热动力学性质, 计算得到了相对体积(V/V₀)与压强和温度的关系, 以及不同温度和压强下的热膨胀系数和热容. 与TiAl的计算结果进行对比, 发现随着温度的升高, TiAl的热膨胀系数增大的速度高于TiAl₃, 且随着压强的增大温度效应减弱; TiAl₃的热容值近似为TiAl的热容值的2倍. 关键词： 结构性质 热动力学性质 第一性原理 高压     

Electronic structure and thermodynamic properties of LiBC under high pressure

This paper investigates the electronic structure and thermodynamic properties of LiBC in the hexagonal structure by using the generalized gradient approximation （GGA） and local density approximation correction scheme in the frame of density functional theory. The geometric structure of LiBC under zero pressure, and the dependences of the normalized lattice parameters a/ao and c/co, the ratio e/a, the normalized primitive volume V/Vo on pressure are given. The thermodynamic quantity （including the heat capacity Cv, Debye temperature 6~D, thermal expansion a and Grfineisen parameter -y） dependences on temperature and pressure are obtained through the GGA method and the quasi-harmonic Debye model. The band structures and density of state of LiBC under different pressures have also been analysed.     

Transition phase and thermodynamic properties of GaN via first-principles calculations

The transition phase of GaN from zincblende (ZB) structure to rocksalt structure (RS) is investigated by ab initio plane-wave pseudopotential density functional theory method, and the thermodynamic properties of the ZB and RS structures are obtained through the quasi-harmonic Debye model. We find that the transition phase from the ZB structure to the RS structure occurs at the pressure of 42.2 GPa, which is in good agreement with other calculated values. Moreover, the dependences of the relative volume V/V₀ on the pressure P, the Debye temperature Θ and heat capacity C_V on the pressure P, as well as the heat capacity C_V on the temperature T are also successfully obtained.     

Ab initio study of phase transition and thermodynamic properties of PtN

The transition phase of PtN from zincblende (ZB) structure to rocksalt (RS) structure is investigated by ab initio plane-wave pseudopotential density functional theory method, and the thermodynamic properties of the ZB and RS structures under high pressure and temperature are obtained through the quasi-harmonic Debye model. The transition phase from the ZB structure to the RS structure occurs at the pressure of 18.2 GPa, which agrees well with other calculated values. Moreover, the dependences of the relative volume V/V₀ on the pressure P, the Debye temperature Θ and heat capacity C_V on the pressure P, together with the heat capacity C_V on the temperature T are also successfully obtained.     

First-principles calculations for transition phase and thermodynamic properties of GaAs

The transition phase of GaAs from the zincblende (ZB) structure to the rocksalt (RS) structure is investigated by ab initio plane-wave pseudopotential density functional theory method, and the thermodynamic properties of the ZB and RS structures are obtained through the quasi-harmonic Debye model. It is found that the transition from the ZB structure to the RS structure occurs at the pressure of about 16.3\,GPa, this fact is well consistent with the experimental data and other theoretical results. The dependences of the relative volume V/V₀ on the pressure P, the Debye temperature \Th and specific heat C_V on the pressure P, as well as the specific heat C_V on the temperature T are also obtained successfully.     

First-principles calculations of elasticity and thermodynamic properties of LaNi5 crystal under pressure

This paper investigates the equilibrium lattice parameters, heat capacity, thermal expansion coefficient, bulk modulus and its pressure derivative of LaNi 5 crystal by using the first-principles plane-wave pseudopotential method in the GGA-PBE generalized gradient approximation as well as the quasi-harmonic Debye model. The dependences of bulk modulus on temperature and on pressure are investigated. For the first time it analyses the relationships between bulk modulus B and temperature T up to 1000 K, the relationship between bulk modulus B and pressure at different temperatures are worked out. The pressure dependences of heat capacity C v and thermal expansion α at various temperatures are also analysed. Finally, the Debye temperatures of LaNi 5 at different pressures are successfully obtained. The calculated results are in excellent agreement with the experimental data.     

Pressure effects on structural,elastic and electronic properties of BaZnO2: first-principles study

The structural, elastic and electronic properties of BaZnO₂ under pressure are investigated by the plane wave pseudopotential density functional theory (DFT). The calculated lattice parameters and unit cell volume of BaZnO₂ at the ground state are in good agreement with the available experimental data and other theoretical data. The pressure dependences of elastic constants C_ij, bulk modulus B, shear modulus G, B/G, Poisson’ s ratio σ, Debye temperature Θ and aggregate acoustic velocities V_P and V_S are systematically investigated. It is shown that BaZnO₂ maintains ductile properties under the applied pressures. Analysis for the calculated elastic constants has been made to reveal the mechanical stability and mechanical anisotropy of BaZnO₂. At the ground state, the calculated compressional and shear wave velocities are 8.26 km/s and 1.81 km/s, respectively, and the Debye temperature Θ is 240.8 K. The pressure dependences of the density of states and the bonding property of BaZnO₂ are also investigated.     

First-principles calculations of structure and high pressure phase transition in gallium nitride

The phase transitions of semiconductor GaN from the Wurtzite (WZ) structure and the zinc-blende (ZB) structure to the rocksalt (RS) structure are investigated by using the first-principles plane-wave pseudopotential density functional method combined with the ultrasoft pseudopotential scheme in the generalized gradient approximation (GGA) correction. It is found that the phase transitions from the WZ structure and the ZB structure to the RS structure occur at pressures of 46.1 GPa and 45.2 GPa, respectively. The lattice parameters, bulk moduli and their pressure derivatives of these structures of GaN are also calculated. Our results are consistent with available experimental and other theoretical results. The dependence of the normalized formula-unit volume $V/V_{0 }$ on pressure $P$ is also successfully obtained.     

Elastic and thermodynamic properties of CaB6 under pressure from first principles

The elastic and thermodynamic properties of CsCl-type structure CaB₆ under high pressure are investigated by first-principles calculations based on plane-wave pseudopotential density functional theory method within the generalized gradient approximation (GGA). The calculated lattice parameters of CaB₆ under zero pressure and zero temperature are in good agreement with the existing experimental data and other theoretical data. The pressure dependences of the elastic constants, bulk modulus B (GPa), and its pressure derivative B′, shear modulus G, Young's modulus E, elastic Debye temperature Θ_B, Zener's anisotropy parameter A, Poisson ratios σ, and Kleinmann parameter ζ are also presented. An analysis for the calculated elastic constants has been made to reveal the mechanical stability of CaB₆ up to 100 GPa. The thermodynamic properties of the CsCl-type structure CaB₆ are predicted using the quasi-harmonic Debye model. The pressure-volume-temperature (P-V-T) relationship, the variations of the heat capacity C_V, Debye temperature Θ_D, and the thermal expansion α with pressure P and temperature T, as well as the Grüneisen parameters γ are obtained systematically in the ranges of 0-100 GPa and 0-2000 K.