Park, YK Kim, EK Min, SK 2024-01-21T18:13:32Z 2024-01-21T18:13:32Z 2022-01-11 1997-06 0374-4884 https://pubs.kist.re.kr/handle/201004/143743 In order to understand the behavior of vacancy-hydrogen complexes ({V,H-n}, n = 1,...,4) in silicon, we have studied the equilibrium configurations and the vibrational modes of the (V,H,) complexes in silicon using HnSi63 (n = 1,...,4) supercells with the pseudo-atomic orbital ab-initio molecular-dynamics theory developed by Sankey and co-workers. It has also been investigated the vibrational frequencies of vacancy-deuterium complexes ({V,D-n}, n=1,...,4) in silicon. Since the mass of deuterium is twice that of hydrogen, we can easily expect that the vibrational frequency of {V,D-1} is smaller by a factor of 1/root(2) than that of {V,H-1}. However, it is not easy to expect the vibrational frequencies of the {V,D-n} with n = 2,3,4. The calculated results are presented for the equilibrium configurations and the vibrational modes of the {V,H-n} and {V,D-n} complexes. English KOREAN PHYSICAL SOC CRYSTALLINE SILICON ANOMALOUS MUONIUM AB-INITIO SI-H DIAMOND SIMULATIONS VIBRATIONS SURFACES Molecular-dynamics study of the vacancy-hydrogen and vacancy-deuterium complexes in silicon Article 1 JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.30, pp.S209 - S212 JOURNAL OF THE KOREAN PHYSICAL SOCIETY 30 S209 S212 scie scopus A1997XJ37500042 2-s2.0-18844388963 Physics, Multidisciplinary Physics Article; Proceedings Paper CRYSTALLINE SILICON ANOMALOUS MUONIUM AB-INITIO SI-H DIAMOND SIMULATIONS VIBRATIONS SURFACES