本项目拟利用基于密度泛函理论的第一性原理方法以硼、碳、氮体系（单质，二元或三元化合物）为例来模拟高压下凝聚态物质的高致密固体环境，进而探索高致密固体环境中电子的激发和辐射行为。本研究拟利用第一性原理电子能带计算来确定不同高致密条件下硼、碳、氮体系的电子基态行为，即确定电子的基态，再通过内壳层电子X-射线吸收精细结构和X-射线发射谱的第一性原理计算，获得高压下硼、碳、氮体系的电子激发态信息和电子价带信息，进而探索在不同高致密条件下硼、碳、氮体系原子内壳层电子受激激发和电子受激辐射行为，发现硼、碳、氮体系电子激发和辐射随固体密度变化的规律，为探讨高致密固体材料中电子激发和电子辐射的一般性规律提供知识储备。本研究的切入点为石墨和六角氮化硼，进而拓展到其它硼、碳、氮体系。

Taking B-C-N compounds (simple substance, binary and ternary compound) as prototypes, this project focuses on the exploration of electronic excitation and radiation states of condensed matters under high dense conditions (under high pressure) by using first principles method within the framework of density function theory. We aims to explore the ground state behavior of B-C-N condensed compounds under different dense conditions using band structures calculations (to determine the ground state) and explore the conduction band and valence band information using X-ray absorption fine structure and X-ray emission spectroscopy calculations of inner-shell electron. This project focuses on the exploration of the electronic excitation and radiation behaviors of inner-shell electron and regularity for the relationship of excitation and radiation behaviors to dense conditions (pressure). The breakthrough points of this project are graphite and hexagonal nitride boron, and then the research area will expand to other B-C-N compounds.

本项目拟利用基于密度泛函理论的第一性原理方法以硼、碳、氮体系（单质，二元或三元化合物）为例来模拟高压下凝聚态物质的高致密固体环境，进而探索高致密固体环境中电子的激发和辐射行为。本研究拟利用第一性原理电子能带计算来确定不同高致密条件下硼、碳、氮体系的电子基态行为，即确定电子的基态，再通过内壳层电子X-射线吸收精细结构和X-射线发射谱的第一性原理计算，获得高压下硼、碳、氮体系的电子激发态信息和电子价带信息，进而探索在不同高致密条件下硼、碳、氮体系原子内壳层电子受激激发和电子受激辐射行为，发现硼、碳、氮体系电子激发和辐射随固体密度变化的规律，为探讨高致密固体材料中电子激发和电子辐射的一般性规律提供知识储备。本研究的切入点为石墨和六角氮化硼，进而拓展到其它硼、碳、氮体系。