The high-pressure structural transition in MnS: an ab initio study

The structural phase transition between B1 (α-MnS) and B3 (β-MnS) is investigated using a density functional theory method. The structural phase transition pressure Pt from α-MnS to β-MnS, which is determined on the basis of the third-order Birch–Murnaghan equation of states, is 30.75?GPa. Also, the lattice parameters a, the bulk modulus B and pressure derivative of bulk modulus B′, which are generally in good agreement with experiments and other theoretical values, are obtained under zero pressure. For further investigation of the structural phase transition pressure of MnS, the relative volumes V/V ₀, the bulk modulus B, first and second pressure derivatives (B′ and B″) of bulk modulus for the two structures of MnS have been calculated under various pressures.     

高温高压下立方氮化硼和六方氮化硼的结构、力学、热力学、电学以及光学性质的第一性原理研究

本文采用基于密度泛函理论的第一性原理平面波赝势和局域密度近似方法,优化了立方和六方氮化硼的几何结构,系统地研究了零温高压下立方和六方氮化硼的几何结构、力学、电学以及光学性质.结构与力学性质研究表明:立方氮化硼的结构更加稳定,两种结构的氮化硼均表现出一定的脆性,而六方氮化硼的热稳定性则相对较差;电学性质研究表明:立方氮化硼和六方氮化硼均为间接带隙半导体,且立方氮化硼比六方氮化硼局域性更强;光学性质结果显示:立方氮化硼和六方氮化硼对入射光的通过性都很好,在高能区立方氮化硼对入射光的表现更加敏感.此外,还研究了高温高压下立方氮化硼的热力学性质,并得到其热膨胀系数、热容、德拜温度和格林艾森系数随温度和压力的变化关系.本文的理论研究阐述了高压下立方氮化硼和六方氮化硼的相关性质,为今后的实验研究提供了比较可靠的理论依据.     

高压下RhB的相变、弹性性质、电子结构及硬度的第一性原理计算

采用密度泛函理论中的赝势平面波方法系统地研究了高压下RhB的结构相变、弹性性质、电子结构和硬度.分析表明,RhB在25.3 GPa时从anti-NiAs结构相变到FeB结构,这两种结构的弹性常数、体弹模量、剪切模量、杨氏模量和弹性各向异性因子的外压力效应明显.电子态密度的计算结果显示,这两种结构是金属性的,且费米能级附近的峰随着压强的增大向两侧移动,赝能隙变宽,轨道杂化增强,共价性增强,非局域化更加明显.此外,硬度计算结果显示,anti-NiAs-RhB的金属性比较弱,有着较高的硬度,属于硬质材料.     

氮化铂在高压下的相变及弹性性质的第一原理计算

用PBE形式下的广义梯度近似（GGA）赝势平面波方法研究了氮化铂的结构相变以及弹性性质,计算了氮化铂的氯化钠（B1）、氯化铯（B2）、闪锌矿（B3）、纤维矿（B4）等四种结构并应用高压下的焓与压强的关系,得出在常温常压下B4结构是最稳定的结构,这与Yu 等人得的结果一致,且 B4→B1及B1→B2的相变压强分别发生在36.7 GPa和 185.4 GPa,同时,研究了B4结构在高压的弹性性质,发现弹性常数、体模量、剪切模量、压缩波速、剪切波速以及德拜温度均随着压强的增大而单调增大     

氮化铂在高压下的相变及弹性性质的第一原理计算

用PBE形式下的广义梯度近似（GGA）赝势平面波方法研究了氮化铂的结构相变以及弹性性质,计算了氮化铂的氯化钠（B1）、氯化铯（B2）、闪锌矿（B3）、纤维矿（B4）等四种结构并应用高压下的焓与压强的关系,得出在常温常压下B4结构是最稳定的结构,这与Yu 等人得的结果一致,且 B4→B1及B1→B2的相变压强分别发生在36.7 GPa和 185.4 GPa,同时,研究了B4结构在高压的弹性性质,发现弹性常数、体模量、剪切模量、压缩波速、剪切波速以及德拜温度均随着压强的增大而单调增大     

High pressure behavior and structural properties of transition metal carbides

A pressure induced structural phase transition from NaCl-type (B₁) to CsCl-type (B₂) structure has been predicted in transition metal carbides, namely TiC, ZrC, NbC, HfC, and TaC by using an interionic potential theory with modified ionic charge (Z_m ), which includes Coulomb screening effect due to d-electron. The phase transition pressure (P_T ) relies on large volume discontinuity in pressure–volume relationship, and identifies the structural phase transition from B₁ phase to B₂ phase. The variation of second-order elastic constants with pressure follows a systematic trend identical to that observed in other compounds of NaCl-type structure. The Born criterion for stability is found to be valid in transition metal carbides.     

第一性原理研究硫化镉高压相变及其电子结构与弹性性质

采用第一性原理研究了CdS的六方纤锌矿(WZ), 立方闪锌矿(ZB) 和岩盐矿(RS)相在高压条件下的相稳定性、 相变点、电子结构以及弹性性能.WZ相与RS 相可以在相应的压强范围内稳定存在, 而ZB相不能稳定存在.压强大于2.18 GPa时, WZ相向RS相发生金属化相变.WZ相中S原子电负性大于Cd, 且电负性差值小于1.7, CdS的WZ相为共价晶体.高压作用下, S原子半径被强烈压缩, 有效核电荷增加, 对层外电子吸引能力提高, 电负性急剧增大, 导致S与Cd的电负性差值大于1.7, CdS的RS相以离子晶体存在. WZ相的C₄₄随压强增加呈下降趋势, 导致WZ相力学不稳定, 并向RS相转变.当压强大于2.18 GPa时, RS相C₁₁, C₁₂随压强增加而增大, 并且C₄₄保持稳定, 说明RS相具有良好的高压稳定性与力学性能. 关键词： 第一性原理 相变 电子结构 弹性性质     

Phase transition,elastic and electronic properties of topological insulator Sb_2Te_3 under pressure: First principle study

The phase transition, elastic and electronic properties of three phases(phase Ⅰ,Ⅱ, and Ⅲ) of Sb_2Te_3 are investigated by using the generalized gradient approximation(GGA) with the PBESOL exchange–correlation functional in the framework of density-functional theory. Some basic physical parameters, such as lattice constants, bulk modulus, shear modulus,Young's modulus, Poisson's ratio, acoustic velocity, and Debye temperature Θ are calculated. The obtained lattice parameters under various pressures are consistent with experimental data. Phase transition pressures are 9.4 GPa(Ⅰ→Ⅱ) and 14.1 GPa(Ⅱ→Ⅲ), which are in agreement with the experimental results. According to calculated elastic constants, we also discuss the ductile or brittle characters and elastic anisotropies of three phases. Phases Ⅰ and Ⅲ are brittle, while phaseⅡ is ductile. Of the three phases, phaseⅡ has the most serious degree of elastic anisotropy and phase Ⅲ has the slightest one.Finally, we investigate the partial densities of states(PDOSs) of three phases and find that the three phases possess some covalent features.     

First-principles study of structural stability and elastic property of pre-perovskite PbTiO3

The structural stability and the elastic properties of a novel structure of lead titanate,which is named preperovskite PbTiO₃ （PP-PTO） and is constructed with TiO₆ octahedral columns arranged in a one-dimensional manner,are investigated by using first-principles calculations.PP-PTO is energetically unstable compared with conventional perovskite phases,however it is mechanically stable.The equilibrium transition pressures for changing from preperovskite to cubic and tetragonal phases are 0.5 GPa and 1.4 GPa,respectively,with first-order characteristics.Further,the differences in elastic properties between pre-perovskite and conventional perovskite phases are discussed for the covalent bonding network,which shows a highly anisotropic character in PP-PTO.This study provides a crucial insight into the structural stabilities of PP-PTO and conventional perovskite.     

An analysis of pressure-induced phase transition and elastic properties of neodymium monopnictides

We have predicted the phase transition pressures and corresponding relative volume changes of two neodymium monopnictides (NdAs and NdSb) having NaCl-type structure at ambient conditions, using an improved interaction potential model (IIPM) approach. Both the compounds have been found to undergo from their initial NaCl(B1) phase to a body centered tetragonal (BCT) phase at high pressure. Our calculated results of phase transitions, volume collapses and elastic behavior of these compounds are found to be close to the experimental results. This shows that the inclusion of the three-body interaction and polarizability effect makes the present model suitable for high pressure studies.     

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.     

Ab initio study of structural,elastic, and high-pressure properties of rubidium halides RbX (X = F,Cl, Br and I)

We present first-principle calculations on the structural, elastic, and high-pressure properties of rubidium halides compounds, using the pseudo-potential plane-waves approach based on density functional theory, within the generalized gradient approximation. Results are given for lattice constant, bulk modulus and its pressure derivative. The pressure transition at which these compounds undergo structural phase transition from NaCl-type to CsCl-type structure are calculated and compared with previous calculations and available experimental data. 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 and Poisson's ratio for ideal polycrystalline RbF, RbCl, RbBr, and RbI aggregates. We estimated the Debye temperature of these compounds from the average sound velocity.     

Pressure induced B3-B1 structural phase transition and elastic properties of monopnictides InX (X = N,P, As)

An effective interionic interaction potential is developed to discuss the pressure induced structural phase transformation and mechanical properties of InX (X = N, P, As) semiconducting compounds. The effective interionic potential consists of the long-range Coulomb and three-body interactions and the Hafemeister and Flygare type short-range overlap repulsion extended upto the second neighbour ions and the van der Waals interaction. The present calculations have revealed reasonably good agreement with the available experimental data on the phase transition pressures (P_t = 11.5, 10, 7.5 GPa) and the elastic properties of InX (X = N, P, As). The equation of state curves (plotted between V (P)/V(0) and pressure) for both the structures zincblende (B3) and rocksalt (B1) structures obtained by us are in fairly good agreement with the experimental results. The calculated values of the volume collapses [ΔV(P)/V(0)] are also closer to their observed data.     

Thermal and elastic properties of thorium pnictides under high pressure

Thorium pnictides crystallise in Fm 3 m space group at ambient condition and transform to Pm 3 m space group under pressure. We have investigated the phase transition, elastic and thermophysical properties of thorium pnictides by means of a modified charge-transfer potential model. This model incorporates Coulomb effect modified by Coulomb screening effect due to the delocalisation of the electron of Th-ion (charge-transfer) and covalency along with repulsion extended up to next-nearest neighbours. Present model is capable of explaining the Cauchy's discrepancy correctly. The calculated values of the phase-transition pressure (P _T = 70.6, 29.6, 24.3 and 11.5 GPa) and relative volume collapse (6.37, 11.22, 9.92 and 9.27%) for ThN, ThP, ThAs and ThSb, respectively, are in good agreement with the experimental data. The equation of state has been plotted to obtain phase diagram.     

ZnS结构相变、电子结构和光学性质的研究

运用第一性原理平面波赝势和广义梯度近似方法, 对闪锌矿结构(ZB)和氯化钠结构(RS) ZnS的状态方程及其在高压下的相变进行计算研究, 分析相变点附近的电子态密度、能带结构和光学性质的变化机理. 结果表明: 通过状态方程得到ZB相到RS相的相变压强值为18.1 GPa, 而利用焓相等原理得到的相变压强值为18.0 GPa; 在结构相变过程中, sp³轨道杂化现象并未消失, RS相ZnS的金属性明显增强; 与ZB相ZnS相比, RS相ZnS的介电常数主峰明显增强, 并向低能方向出现了明显偏移, 使得介电峰向低能方向拓展, 在低能区电子跃迁大大增强. 关键词： 硫化锌 相变 电子结构 光学性质     

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.     

ZnSe弹性常数和相变的从头计算

利用平面波密度泛函理论研究了ZnSe从闪锌矿结构到盐石结构的相变.结果发现通过H相等得到的相变压力为16.8 GPa,与通过高压弹性常数值判断所得到的结果相符.     

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.     

Structural phase transition and elastic properties of thorium pnictides at high pressure

In the present paper we have pointed out the weaknesses of the approach by Aynyas et al [1] to study the structural phase transition and elastic properties of thorium pnictides. The calculated values of phase transition pressure and other elastic properties using the realistic and actual approach are also given and compared with the experimental and previous theoretical work.      

Phase transition,structural, mechanical and thermal properties of erbium pnictides under pressure

In this article, we have investigated the high-pressure structural phase transition of erbium pnictides (ErX; X?=?N, P and As). An extended interaction potential model has been developed (including the zero-point energy effect in three-body interaction potential model). Phase transition pressures are associated with a sudden collapse in volume. The phase transition pressures and associated volume collapses have been predicted successfully. The elastic constants, their combinations and pressure derivatives are also reported. The pressure behaviour of elastic constants, bulk modulus and shear modulus have been presented and discussed. Moreover, the thermophysical properties such as molecular force constant (f), infrared absorption frequency (υ ₀), Debye temperature (θ _D) and Grunneisen parameter (γ) have also been predicted.