北京大学学报(自然科学版)
北京大學學報(自然科學版)
북경대학학보(자연과학판)
ACTA SCIENTIARUM NATURALIUM UNIVERSITATIS PEKINENSIS
1999年
1期
119-124
,共6页
紧束缚%键%结合能
緊束縳%鍵%結閤能
긴속박%건%결합능
tight-binding%bond%binding energy
在绝热近似下利用两种独立的紧束缚模型计算了Si单晶(金刚石结构)沿其自然解理面(111)面解理所需的能量.结果表明,单位1×1面积所需的解理能正好等于晶体中Si原子之间紧束缚键能的一半.这一结果验证了本文作者最近提出的键应弛豫模型.
在絕熱近似下利用兩種獨立的緊束縳模型計算瞭Si單晶(金剛石結構)沿其自然解理麵(111)麵解理所需的能量.結果錶明,單位1×1麵積所需的解理能正好等于晶體中Si原子之間緊束縳鍵能的一半.這一結果驗證瞭本文作者最近提齣的鍵應弛豫模型.
재절열근사하이용량충독립적긴속박모형계산료Si단정(금강석결구)연기자연해리면(111)면해리소수적능량.결과표명,단위1×1면적소수적해리능정호등우정체중Si원자지간긴속박건능적일반.저일결과험증료본문작자최근제출적건응이예모형.
The electronic quenching energy arising from the splitting of the diamond Si into two half-infinite systems each with an ideal (111) surface is calculated using semiempirical tight-binding (SETB) method. In spite of the different sets of band structure parameters in the two independent SETB models employed,they reach the same conclusion which can be considered a test of the recently proposed bond-responsive relaxation model by us.