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First-principles calculations of structure and high pressure phase transition in gallium nitride 下载免费PDF全文
The phase transitions of semiconductor CaN from the Wurtzite (WZ) structure and the zinc-blende (ZB) structure to the rocksalt (R,S) structure are investigated by using the first-principles plane-wave pseudopotential density functional method combined with the ultrasoft pseudopotentied 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 R,S 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 CaN are also calculated. Our results are consistent with available experimental and other theoretical results. The dependence of the normalized formula-unit volume V/V0 on pressure P is also successfully obtained. 相似文献
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Pressure and Temperature Induced Phase Transition of ZnS from First-Principles Calculations 下载免费PDF全文
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. 相似文献
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以钼为代表的一系列过渡金属,在高温高压的相变及结构稳定性研究是实验和理论研究的热点.钼在常温常压下是bcc结构,但是在高温高压下可能的相结构一直未能确定.本文首先预测了几种高压下的结构,并计算了其自由能及力学性质.针对可能的hcp结构,我们通过新近发展的自洽晶格动力学方法,充分考虑声子间相互作用,成功获得了hcp结构高温高压声子色散曲线,结果表明hcp相在热力学及动力学上都是能够稳定存在的结构,是一种可能的高压相. 相似文献
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The electronic, optical and thermodynamic properties of ZnS in the zinc-blende (ZB) and wurtzite (WZ) structures are investigated by using the plane-wave pseudopotential density functional theory (DFT). The results obtained are consistent with other theoretical results and the available experimental data. When the pressures are above 20.5 and 27 GPa, the ZB-ZnS and the WZ-ZnS are converted into indirect gap semiconductors, respectively. The critical point structure of the frequency-dependent complex dielectric function is investigated and analysed to identify the optical transitions. Moreover, the values of heat capacity Cv and Debye temperature θ at different pressures and different temperatures are also obtained successfully. 相似文献
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采用第一性原理计算研究了金红石TiO2结构在高压下的不稳定性及热力学性质. 计算的高压下结构参数和零压的声子色散曲线与实验数据十分吻合. 进一步模拟了在不同压力下的声子曲线,在压力下,声子曲线不断软化,?点附近的振动频率不断减小直至虚频,意味着结构的不稳定,根据计算的不同压力下的弹性常数获得了其力学不稳定性,结果表明金红石结构TiO2在压力高于17.7 GPa时变得不稳定. 根据准谐近似,获得了金红石TiO2结构的热力学性质,计算结果与现有的实验数据相一致。 相似文献
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