Pressure induced phase transition in ZnS

The phase transition of ZnS from the zincblende (ZB) structure to the rocksalt (RS) structure is investigated by the ab initio plane-wave pseudopotential density functional theory method. It is found that the pressures for transition from the ZB structure to the RS structure are 17.5 GPa from total energy-volume data and 15.4 GPa from equal enthalpies, consistent with the experimental data. From the high pressure elastic constants obtained, we find that the ZB structure ZnS is unstable when the applied pressure is larger than 17 GPa. Moreover, the dependence of the normalized primitive cell volume V/V₀ on pressure P can also be successfully obtained.     

First-Principles Calculations of Elastic Properties of LaNi4.75Sn0.25 Alloys under Pressure

The equilibrium lattice constants, bulk modulus, shear modulus, elastic constants and Debye temperature of LaNi4.75 Sn0.25 under pressure are calculated using the full-potential linearized augmented plane wave （FP-LAPW） method as well as the quasi-harmonic Debye model. The results at zero pressure are in excellent agreement with the experimental data. The Sn atom is found to occupy the equivalent 3g site （0.5a, 0.75b, 0.5c） in the quadruple cell. The Debye temperature of LaNi4.75Sn0.25 is lower than that of LaNi5. The dependences of bulk modulus on finite temperature and on finite pressure are also investigated. The results show that the bulk modulus B increases monotonously as pressure increases.     

Pressure and Temperature Induced Phase Transition of ZnS from First-Principles Calculations

The pressure induced phase transition of ZnS from the wurtzite （WZ） and the zincblende （ZB） structures to the rocksalt （RS） structure and the temperature induced phase transition from the ZB structure to the WZ structure are investigated by ab initio plane-wave pseudopotential density-functional theory （DFT）, together with the quasiharmonic Debye model. It is found that the zero-temperature transition pressures from the WZ-ZnS and the ZB-ZnS to the RS-ZnS are 17.20 and 17.37 GPa, respectively. The zero-pressure transition temperature from the ZB-ZnS to the WZ-ZnS is 1199 K. All these results are consistent with the available experimental data. Moreover, the dependences of the normalized primitive cell volume V/V0 on pressure and thermal expansion coefficient α on temperature are also obtained successfully.     

First-Principles Calculations of Elastic and Thermal Properties of Molybdenum Disilicide

The first-principles plane-wave pseudopotential method using the generalized gradient approximation within the framework of density functional theory is applied to anaylse the equilibrium lattice parameters, six independent elastic constants, bulk moduli, thermal expansions and heat capacities of MoSi2. The quasi-harmonic Debye model, using a set of total energy versus cell volume obtained with the plane-wave pseudopotential method, is applied to the study of the elastic properties, thermodynamic properties and vibrational effects. The calculated zero pressure elastic constants are in overall good agreement with the experimental data. The calculated heat capacities and the thermal expansions agree well with the observed values under ambient conditions and those calculated by others. The results show that the temperature has hardly any effect under high pressure.     

Elastic properties of tantalum carbide (TaC)

Elastic properties of TaC have been investigated experimentally and by model calculations. The elastic stiffness coefficients c₁₁=597(11) GPa and c₄₄=153(2) GPa were determined on a (100)-oriented disc-shaped monocrystal at room temperature using a plane-wave ultrasound method. The corresponding theoretical values (c₁₁=621(3), c₄₄=166.8(3) GPa) agree within 4 and 8%, respectively. Therefore, we are confident that the predicted value for c₁₂ is equally accurate, and this allows the prediction of the Bulk and Young's moduli and the Poisson ratio. Data published earlier are critically reviewed and predictions concerning the possibility to synthesize extremely incompressible carbides are made.     

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.     

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 Properties of Rutile TiO2 at High Temperature

Dependence of elastic properties on temperature for rutile TiO2 is investigated by the Cambridge Serial Total Energy Package （CASTEP） program in the frame of density function theory （DFT） and the quasi-harmonic Debye model The six independent elastlc constants of rutile TiO2 at high temperature are theoretically obtained for the first time. It is found that with increasing temperature, the elastic constants will decrease monotonically. Moreover, we successfully obtain the polycrystalline moduli BH and GH, as well as the Debye temperature ⊙D.     

First-Principles Calculations of Structures and Electronic Properties of Solid Pentaerythritol under Pressure

Structures and electronic properties of the pentaerythritol （PE） crystal under volume compression up to 0.85V0 are studied by E - V fitting method using density functional theory （DFT）. The compression dependences of the cell volumes, lattice constants, and molecular geometries of solid PE are presented and discussed. It is found that the solid PE presents anisotropy along a- and c-axes, and the c axis is the most compressible. Decreasing anisotropy ratio （c/a） with elevating compression suggests an enhancement of the vdW interaction with increasing compression. The C-C and C-H bonds are significantly reduced under compression, which may be related to the sensitivity. The solid PE has indirect band gap （X - G） in the range of the researched compression and the band gap is decreased with compression.     

First-Principles Calculations for Thermodynamic Properties of Perovskite-Type Superconductor MgCNi3

The ground state properties and equation of state of the non-oxide perovstdte-type superconductor MgCNi3 are investigated by first-principles calculations based on the plane-wave basis set with the local density approximation （LDA） as well as the generalized gradient approximation （GGA） for exchange and correlation, which agree well with both theoretical calculations and experiments. Some thermodynamic properties including the heat capacity, the thermal expansion coefficient and the Griineisen parameter for perovskite structure MgCNi3 are obtained. The dependences of these thermodynamic properties on pressure and temperature are given for the first time.     

First-Principles Calculations of Elastic and Thermal Properties of Lanthanum Hexaboride

The plane-wave pseudopotentiai method using the generaiized gradient approximation within the framework of density functional theory is applied to anaylse the bulk modulus, thermal expansion coefficient and heat capacity of LaB6. The quasi-harmonic Debye model, using a set of total energy versus volume obtained with the plane-wave pseudopotential method, is applied to the study of the thermal properties and vibrationai effects. We analyse the bulk modulus of LaB6 up to 1500 K. The elastic properties calculations show that our system is mechanically stable. For the heat capacity and the thermal expansion, significant differences in properties are observed above 300K. The calculated zero pressure bulk modulus is in good agreement with the experimental data. Moreover, the Debye temperatures are determined from the non-equilibrium Gibbs functions and compared to available data.     

Prediction study of structural and elastic properties under pressure effect of M2SnC (M=Ti, Zr, Nb, Hf)

Using first-principles calculations, we have studied the structural and elastic properties of M₂SnC, with M=Ti, Zr, Nb and Hf. Geometrical optimization of the unit cell is in good agreement with the available experimental data. The effect of high pressures, up to 20 GPa, on the lattice constants shows that the contractions along the a-axis were higher than those along the c-axis. We have observed a quadratic dependence of the lattice parameters versus the applied pressure. The elastic constants and their pressure dependence are calculated using the static finite strain technique. A linear dependence of the elastic stiffnesses on the pressure is found. We derived the bulk and shear moduli, Young's moduli and Poisson's ratio for ideal polycrystalline M₂SnC aggregates. We estimated the Debye temperature of M₂SnC from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of Ti₂SnC, Zr₂SnC, Nb₂SnC, and Hf₂SnC compounds.     

Structural and elastic properties under pressure effect of the cubic antiperovskite compounds ANCa3 (A = P, As, Sb, and Bi)

Using first-principles density functional calculations, the effect of high pressures, up to 40 GPa, on the structural and elastic properties of ANCa₃, with A = P, As, Sb, and Bi, were studied by means of the pseudo-potential plane-waves method. Calculations were performed within the local density approximation and the generalized gradient approximation for exchange-correlation effects. The lattice constants are in good agreement with the available results. The elastic constants and their pressure dependence are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young's modulus, Poisson's ratio and Lamé's constants for ideal polycrystalline ANCa₃ aggregates. By analysing the ratio between the bulk and shear moduli, we conclude that ANCa₃ compounds are brittle in nature. We estimated the Debye temperature of ANCa₃ from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of PNCa₃, AsNCa₃, SbNCa₃, and BiNCa₃ compounds, and it still awaits experimental confirmation.     

Structural, Elastic and Electronic Properties of ReO2

Structural, elastic and electronic properties of ReO₂ are investigated by first-principles calculations based on density functional theory. The ground stateof ReO₂ has an orthorhombic symmetry which belongs to space group Pbcn with a=4.7868Å b=5.5736Å, and c=4.5322Å. The calculated bulk moduli are 322GPa, 353GPa, and 345GPa for orthorhombic, tetragonal, and monoclinic ReO₂, respectively, indicating that ReO₂ has a strong incompressibility. ReO₂ is a metal ductile solid and presents large elastic anisotropy. The obtained Debye temperatures are 850K for orthorhombic, 785K for tetragonal, and 791K for monoclinic ReO₂.     

Prediction study of elastic properties under pressure effect for filled tetrahedral semiconductors LiZnN, LiZnP and LiZnAs

First principle calculations of elastic properties under pressure of the filled tetrahedral semiconductors LiZnN, LiZnP and LiZnAs are presented, using the pseudo-potential plane-waves approach based on density functional theory, within the local density approximation. Elastic constants, bulk modulus, Young’s modulus and Poisson’s ratio are calculated at zero pressure. A linear dependence of the bulk modulus and elastic constants with applied pressure is found. As the experimental elastic constants are not available for LiZnX, we have also calculated the elastic constants of GaN, GaP and GaAs, the binary analogues of LiZnN, LiZnP and LiZnAs, respectively, for checking the reliability and accuracy of our predicted results for LiZnX. The obtained results agree well with the available experimental data.     

Calculated elastic properties of M2AlC (M=Ti, V, Cr, Nb and Ta)

M₂AlC phases, where M is a transition metal, are layered ternary compounds that possess unusual properties. In this paper, we have calculated the elastic properties of M₂AlC, with M=Ti, V, Cr, Nb and Ta, by means of ab initio total energy calculations using the projector augmented-wave method. We have derived the bulk and shear moduli, Young's moduli and Poisson's ratio for ideal polycrystalline M₂AlC aggregates. We have estimated the elastic modulus of Cr₂AlC with 357.7 GPa while the values of all other phases are in the range 309±10 GPa. We suggest that this can be understood based on the calculated bond energies for the M-C bonds. Furthermore, our results indicate a profound elastic anisotropy of M₂AlC even compared to materials with a well-established anisotropic character such as α-alumina. Finally, we have estimated the Debye temperatures of M₂AlC from the average sound velocity.     

Structural, electronic and elastic properties of M2SC (M = Ti, Zr, Hf) compounds

Using ab initio calculations, we have studied the structural, electronic and elastic properties of M₂SC, with M = Ti, Zr and Hf. Geometrical optimization of the unit cell are in good agreement with the available experimental data. The band structures show that all three materials are conducting. The analysis of the site and momentum projected densities shows that the bonding is achieved through a hybridization of M-atom d states with S and C-atom p states. The Md-Sp bonds are lower in energy and are stiffer than Md-Cp bonds. The elastic constants are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young's moduli and Poisson's ratio for ideal polycrystalline M₂SC aggregates. We estimated the Debye temperature of M₂SC from the average sound velocity. This is a quantitative theoretical prediction of the elastic properties of Ti₂SC, Zr₂SC, and Hf₂SC compounds, and it still awaits experimental confirmation.     

First-Principles Study of Structural Stabilities, Electronic and Optical Properties of SrF2 under High Pressure

An investigation of structural stabilities, electronic and optical properties of SrF2 under high pressure is conducted using a first-principles calculation based on density functional theory （DFT） with the plane wave basis set as implemented in the CASTEP code. Our results predict that the second high-pressure phase of SrF2 is of a Ni2In- type structure, and demonstrate that the sequence of the pressure-induced phase transition of SrF2 is the fluorite structure （Fm3m） to the PbC12-type structure （Pnma）, and to the Ni2In-type phase （P63/mmc）. The first and second phase transition pressures are 5. 77 and 45.58 GPa, respectively. The energy gap increases initially with pressure in the Fm3m, and begins to decrease in the Pnma phases at 30 GPa. The band gap overlap metallization does not occur up to 210 GPa. The pressure effect on the optical properties is discussed.     

First-Principles Studies on Properties of Boron-Related Impurities in c-BN

We investigate, by first-principles calculations, the pressure dependence of formation enthalpies and defective geometry and bulk modulus of boron-related impurities （VB, Cs, NB, and OB） with different charged states in cubic boron nitride （c-BN） using a supercell approach. It is found that the nitrogen atoms surrounding the defect relax inward in the case of CB, while the nitrogen atoms relax outward in the other cases. These boron-related impurities become much more stable and have larger concentration with increasing pressure. The impurity CB^＋1 is found to have the lowest formation enthalpy, make the material exhibit semiconductor characters and have the bulk modulus higher than ideal c-BN and than those in the cases of other impurities. Our results suggest that the hardness of c-BN may be strengthened when a carbon atom substitutes at a B site.     

First-Principles Study on Magnetic Properties of V-Doped ZnO Nanotubes

Electronic and magnetic properties of V-doped ZnO nanotubes in which one of Zn^2＋ ions is substituted by V^2＋ ions are studied by the first-principles calculations of plane wave ultra-soft pseudo-potential technology based on the spin-density function theory. The computational results reveal that spontaneous magnetization in Vdoped （9,0） ZnO nanotubes can be induced without p-type or n-type doping treatment, and the ferromagnetism is isotropic and independent of the chirality and diameter of the nanotubes. It is found that V-doped ZnO nanotubes have large magnetic moments and are ferromagnetic half-metal materials. Moreover, the ferromagnetic coupling among V atoms is generated by O 2p electron spins and V 3d electron spins localized at the exchanging interactions between magnetic transitional metal （TM） impurities. The appearance of ferromagnetism in V-doped ZnO nanotubes gives some reference to fabrication of a transparent ferromagnet which may have a great impact on industrial applications in magneto-optical devices.