【摘要】 利用密度泛函理论(density funclional theory,DFT)的局域密度近似(localized density approximatin,LDA)和广义梯度近似(general gradient approximatin,GGA)研究反钙钛矿结构氮化物InNNi3晶体的电子结构、弹性性质和化学键结合特点。结果表明计算的晶格参数和平衡态体积与文献报道结果符合较好。能带结构的计算结果说明InNNi3具有金属性质,态密度和分态密度计算结果显示费米能级附近的态密度主要来自Ni-3d态的贡献。由VOIGT、REUSS和HILL’s(VRH)近似从计算得到的单晶弹性常数推导出多晶弹性模量,结果表明InNNi3为延性化合物。原子布居分析显示In、N原子间有较多的电荷转移,成键布居分析表明该氮化物为离子?共价混合键型化合物,即InNNi3是1种具有金属性的、共价一离子混合型的延性化合物。更多还原

【Abstract】 Electronic structure,elastic properties and chemical bonding of the antiperovskite compounds InNNi3 were studied by localized density approximation(LDA),general gradient approximation(GGA) based on density functional theory(DFT).The calculated lattice parameters and equilibrium volumes are in good agreement with the available experimental data reported by references.The calculation of band structure shows that InNNi3 owns the metallic character.The density of state(DOS) and the partial density of state(PDOS) calculations show that the DOS near the FERMI level is mainly from the Ni-3d state.Single-crystal elastic constants were calculated and the polycrystalline elastic moduli were estimated according to VOIGT,REUSS and HILL’s approximations(VRH).The result shows that InNNi3 is a ductile compound.A significant charge transfer from In to N atoms was observed from population analysis.Moreover,the compound is bonded by a mixture of ionic and covalent bonding.In sum,InNNi3 is a ductile compound with mixture of metallic,ionic and covalent bonding.更多还原