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The structural stability and elastic properties of wurtzite thallium nitride (TIN) under hydrostatic pressure are studied for the first time by first-principles calculations. The enthalpy calculations predict that TIN undergoes a phase transition from the wurtzite structure to the rocksalt structure at 19.2 GPa with a volume collapse of 13.0%. Our calculated results also show that this nitride is ductile in nature and exhibits high elastic anisotropy. Our ground-state results are in good agreement with the data of other theoretical calculations. 相似文献
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Employing Monte Carlo simulations based on the cluster expansion,the special quasi-random structures and first-principles calculations,we systematically investigate the structure transition of BeZnO2 alloys from the ordered to the disordered phase driven by the increased synthesis temperature,together with the solid-state phase diagram.It is found that by controlling the ordering parameter at the mixed sublattice,the band structure can vary continuously from a wide direct band gap of ... 相似文献
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Structural, Electronic and Elastic Properties of Cubic Perovskites SrSnO3 and SrZrO3 under Hydrostatic Pressure Effect 下载免费PDF全文
Using the plane-wave pesudopotential (PWPP) method within the generalized gradient approximation (GGA'), we investigate the hydrostatic pressure induced effect on the structural, electronic and elastic properties of cubic perovskites SrSn03 and SrZr03. The pressure dependence of the lattice constants, some indirect and direct band gaps, the upper valence bandwidths, the elastic stiffness constants and the aggregate elastic moduli, as well as the Debye temperature are investigated. Our calculated ground-state results are in good agreement with the available experimental and theoretical data. 相似文献
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Phase transition and band structure of Cu2O are systematically investigated by using the HSE06 range-separated hybrid functional. Cubic Cu2O under pressure transforms to the metastable hexagonal phase. Our further investigations reveal that the first-order phase transition is driven by the elastic and dynamical instabilities. Furthermore, the stable band gap of cubic phase is always direct and greatly enhanced by pressure, whereas the hexagonal phase shows the semi-metallic band structure. 相似文献
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Synthesis of large-scale GaN nanowires by ammoniating Ga2O3 films on Co layer deposited on Si(111) substrates 下载免费PDF全文
A mass of GaN nanowires has been successfully synthesized on Si(111) substrates by magnetron sputtering through ammoniating Ga2O3/Co films at 950℃. X-ray diffraction, scanning electron microscopy, high resolution transmission electron microscope and Fourier transformed infrared spectra are used to characterize the samples. The results demonstrate that the nanowires are of single-crystal GaN with a hexagonal wurtzite structure and possess relatively smooth surfaces. The growth mechanism of GaN nanowires is also discussed. 相似文献