Ab initio Design on the Diamond Synthesis Method by Core Excitation
Ab initio Design on the Diamond Synthesis Method by Core Excitation
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DOI：
10.1143/jjap.41.l817
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发表时间：
2002-07
影响因子：
1.5
通讯作者：
H. Nakayama;H. Katayama‐Yoshida
中科院分区：
文献类型：
--
作者：
H. Nakayama;H. Katayama‐Yoshida
的菱形石墨结构的稳定性下的核心激发已被调查的从头算总能量计算的基础上的密度泛函理论，以研究过渡到金刚石结构的可能性。在芯激发态，石墨结构是稳定的。为了诱导转变成金刚石结构，需要控制激发能。相反，在俄歇衰变过程之后的价空穴状态中，石墨结构变得非常不稳定。即使在室温下，掺杂空穴也可以诱导石墨转化为金刚石。
The stability of the rhombohedral graphite structure under a core excitation has been investigated by an ab initio total energy calculation based upon the density functional theory, in order to examine a possibility of the transition into the diamond structure. In the core-excited state, the graphite structure is stable. The control of the excitation energy is necessary in order to induce the transition into the diamond structure. In the valence hole state after the Auger decay process, in contrast, the graphite structure becomes remarkably unstable. The conversion into diamond from graphite can be induced even at room temperature by doped holes.