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氮化铂(Pt-N)是高温高压条件下合成的第一种块体二元贵金属氮化物,由于该化合物具有高的体弹性模量和特殊的电子结构从而吸引了世界范围内一些理论研究者的目光.Pt-N中金属原子的质量远远大于非金属原子的质量,因此X射线衍射仅能确定Pt原子的位置,拉曼光谱虽然能限制N原子的对称性,但仍不能确定其具体位置.以上因素使得确定这种新合成物质的晶体结构成了理论研究的焦点,这些工作已经在高压科学中开拓了一个新的领域,即贵金属元素氮化物的高压合成与物性研究. 相似文献
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Elastic properties of platinum nitride (PtN) are studied by first-principles calculations with the fully relativistic full potential linearized augmented plane-wave (LAPW) method, the plane-wave ultrasoft pseudopotential (PWPP) and the projector-augmented wave (PAW) methods. The results reveal that: (1) the scalar relativistic scheme is sufficient to treat the valence electronic structure, i.e. the spin-orbit effect has little effect on the bulk modulus value of platinum nitride; (2) the all-electron full potential method is no more accurate than the pseudopotential and PAW-based methods when calculating the lattice constant and bulk modulus properties of the platinum nitride; (3) platinum nitride in zinc-blende structure is unstable and its crystal structure is still an open problem. 相似文献
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