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All-electron study of ultra-incompressible superhard material ReB2: structural and electronic properties 下载免费PDF全文
This paper investigates the structural and electronic properties of rhenium diboride by first-principles calculation based on density functional theory. The obtained results show that the calculated equilibrium structural parameters of ReB2 are in excellent agreement with experimental values. The calculated bulk modulus is 361 GPa in comparison with that of the experiment. The compressibility of ReB2 is lower than that of well-known OsB2. The anisotropy of the bulk modulus is confirmed by c/a ratio as a function of pressure curve and the bulk modulus along different axes along with the electron density distribution. The high bulk modulus is attributed to the strong covalent bond between Re-d and B-p orbitals and the wider pseudogap near the Fermi level, which could be deduced from both electron charge density distribution and density of states. The band structure and density of states of ReB2 exhibit that this material presents metallic behavior. The good metallicity and ultra-incompressibility of ReB2 might suggest its potential application as pressure-proof conductors. 相似文献
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Yan Wang 《Frontiers of Physics》2018,13(2):137102
The elastic, dynamical, and electronic properties of cubic LiHg and Li3Hg were investigated based on first-principles methods. The elastic constants and phonon spectral calculations confirmed the mechanical and dynamical stability of the materials at ambient conditions. The obtained elastic moduli of LiHg are slightly larger than those of Li3Hg. Both LiHg and Li3Hg are ductile materials with strong shear anisotropy as metals with mixed ionic, covalent, and metallic interactions. The calculated Debye temperatures are 223.5 K and 230.6 K for LiHg and Li3Hg, respectively. The calculated phonon frequency of the T2g mode in Li3Hg is 326.8 cm−1. The p states from the Hg and Li atoms dominate the electronic structure near the Fermi level. These findings may inspire further experimental and theoretical study on the potential technical and engineering applications of similar alkali metal-based intermetallic compounds. 相似文献
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在中等学校里,所有课程是使学生获得综合性的教育,所以自然科学——动植物、化学、物理——在中学里占有重要的地位,为了要使学生很容易地接受和相信自然的规律,就必须从实践出发,也就是用演示和学生作实验的方法来达到这一目的,而不是只空谈理论。那么实验室,仪器和模型等都是必要的设备。 相似文献
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利用紧束缚分子动力学退火方法模拟研究了Si60团簇的稳定结构和基态能量,结果表明Si60团簇为具有T对称性的截顶二十面体的富勒烯结构,平均键长为0236nm,直径为0933nm,原子结合能为4.45eVatom,JahnTeller效应对Si60团簇的结构有很大影响.通过对Si60分子和Si(111)面碰撞机理的粒子数、体积和能量不变分子动力学模拟,发现Si60分子吸附在Si(111)面所需要的垂直入射动能为40eV,Si60分子远不如C60分子稳定
关键词:
紧束缚
JahnTeller效应
碰撞 相似文献
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The anisotropic properties of 1T- and 2H-TaS2 axe investigated by the density functional theory within the framework of full-potential linearized augmented plane wave method. The band structures of 1T- and 2H-TaS2 exhibit anisotropic properties and the calculated electronic specific-heat coefficient γ of 2H-TaS2 accords well with the existing experimental value. The anisotropic frequency-dependent dielectric functions including the effect of the Drude term are analysed, where the ε^xx(ω) spectra corresponding to the electric field E perpendicular to the z axis show excellent agreement with the measured results except for the ε1^xx(ω) of 1T-TaS2 below the energy level of 2.6 eV which is due to the lack of the enough CDW information for reference in our calculation. Furthermore, based on the values of optical effective mass ratio P of 1T and 2H phases it is found that the anisotropy in 2H-TaS2 is stronger than that in 1T-TaS2. 相似文献
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The elastic, dynamical, and electronic properties of cubic LiHg and Li3Hg were investigated based on first-principles methods. The elastic constants and phonon spectral calculations confirmed the mechanical and dynamical stability of the materials at ambient conditions. The obtained elastic moduli of LiHg are slightly larger than those of Li3Hg. Both LiHg and Li3Hg are ductile materials with strong shear anisotropy as metals with mixed ionic, covalent, and metallic interactions. The calculated Debye temperatures are 223.5 K and 230.6 K for LiHg and Li3Hg, respectively. The calculated phonon frequency of the T2g mode in Li3Hg is 326.8 cm?1. The p states from the Hg and Li atoms dominate the electronic structure near the Fermi level. These findings may inspire further experimental and theoretical study on the potential technical and engineering applications of similar alkali metal-based intermetallic compounds. 相似文献
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