Park, YK Kim, SI Kim, Y Kim, EK Min, SK 2024-01-21T17:47:03Z 2024-01-21T17:47:03Z 2021-09-05 1997-11 0374-4884 https://pubs.kist.re.kr/handle/201004/143523 The Fourier-transformed cubic anharmonic force-constant tensor for silicon has been calculated using the results of density-functional perturbation theory in conjunction with a nonlocal ab initio pseudopotential and the ''2n+1'' theorem of the perturbation theory suggested by Gonze and Vigneron. The response of the conduction electrons to the field of the ions is obtained self-consistently. The anharmonic force-constant tensor has been employed to calculate the line width and the frequency shift of the Raman mode in silicon as a function of temperature. Our results agree well with the experimental data up to 500 K, but indicate that quartic and higher-order terms need to be included at higher temperatures. English KOREAN PHYSICAL SOC HYDROGEN INTERACTIONS MOLECULAR-DYNAMICS DISPERSIONS SOLIDS SI SEMICONDUCTORS PRINCIPLES GERMANIUM Anharmonic decay of phonons in silicon from third-order density-functional perturbation theory Article 1 JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.31, no.5, pp.764 - 769 JOURNAL OF THE KOREAN PHYSICAL SOCIETY 31 5 764 769 scie scopus A1997YG64400006 2-s2.0-0031324983 Physics, Multidisciplinary Physics Article HYDROGEN INTERACTIONS MOLECULAR-DYNAMICS DISPERSIONS SOLIDS SI SEMICONDUCTORS PRINCIPLES GERMANIUM anharmonic coefficient raman frequency first principles calculation density functional teory local density approximation pseudopotential linear response theory