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本文运用基于密度泛函理论框架下的第一性原理平面波超软赝势方法首先计算了R3m-BC2N的弹性普适各向异性指数AU及各向异性分数比AB,AG,表明R3m-BC2N是弹性各向异性材料.然后研究了不同晶向上的拉伸与剪切的应力应变曲线.由于其各向异性,在[1000]和[0001]晶向上R3m-BC2N显脆性,而在(0001)[0010]晶向上材料具有较强的韧性.接着利用声学波速计算得到传播方向为[0001],(0001)上的热导率,显示了此材料的热导率各向异性.最后计算其电子结构,得到其禁带宽度为3.756eV.综上,所有研究都为实验合成R3m-BC2N提供了一定的理论基础.
In this paper, based on the first principle plane wave ultra-soft pseudopotential method based on density functional theory, the elastic universal anisotropy index AU and anisotropy fractional ratio AB, AG of R3m-BC2N are calculated first, which shows that R3m-BC2N is Elastic anisotropy material. Then the stress-strain curves of tensile and shear in different directions are studied. Due to its anisotropy, R3m-BC2N is brittle in [1000] and [0001] [0010] The grain-oriented material has strong toughness.And then using the acoustic velocity calculation of the propagation direction of [0001], (0001) on the thermal conductivity, showing the thermal conductivity anisotropy of the material. Finally, calculate the electronic Structure, the obtained bandgap is 3.756eV.In conclusion, all of the studies provide some theoretical basis for the experimental synthesis of R3m-BC2N.