Isotopic dependence of the heat capacity of c-C, Si, and Ge: An ab initio calculation

M. Sanati; S. K. Estreicher; M. Cardona

doi:10.1016/j.ssc.2004.04.043

Isotopic dependence of the heat capacity of c-C, Si, and Ge: An ab initio calculation

M. Sanati, S. K. Estreicher, M. Cardona

Physics

Research output: Contribution to journal › Article › peer-review

37 Scopus citations

Abstract

The vibrational spectra of crystalline diamond, silicon, and germanium are calculated with a first-principles local density functional scheme using 64 as well as 128 atoms supercells. The (harmonic) dynamical matrices are obtained from linear response theory. The phonon density of states, calculated for various isotopic masses M, are used to evaluate the vibrational heat capacities C_v and their dependence on M at low temperatures. Simple rules obeyed by the isotope effect of C_v are discussed. The results are compared with recent experimental data for Ge. It is hoped that this work will encourage and help to interpret analogous measurements in diamond and silicon with different isotopic compositions.

Original language	English
Pages (from-to)	229-233
Number of pages	5
Journal	Solid State Communications
Volume	131
Issue number	3-4
DOIs	https://doi.org/10.1016/j.ssc.2004.04.043
State	Published - Jul 2004

Keywords

A. Diamond
A. Germanium
A. Silicon
D. Heat capacity
D. Stable isotopes

Access to Document

10.1016/j.ssc.2004.04.043

Cite this

@article{f0b69c7fbeee4ac0988ec907b97c713d,

title = "Isotopic dependence of the heat capacity of c-C, Si, and Ge: An ab initio calculation",

abstract = "The vibrational spectra of crystalline diamond, silicon, and germanium are calculated with a first-principles local density functional scheme using 64 as well as 128 atoms supercells. The (harmonic) dynamical matrices are obtained from linear response theory. The phonon density of states, calculated for various isotopic masses M, are used to evaluate the vibrational heat capacities Cv and their dependence on M at low temperatures. Simple rules obeyed by the isotope effect of Cv are discussed. The results are compared with recent experimental data for Ge. It is hoped that this work will encourage and help to interpret analogous measurements in diamond and silicon with different isotopic compositions.",

keywords = "A. Diamond, A. Germanium, A. Silicon, D. Heat capacity, D. Stable isotopes",

author = "M. Sanati and Estreicher, {S. K.} and M. Cardona",

note = "Funding Information: The work of S.K.E. is supported in part by the R.A. Welch Foundation, the National Renewable Energy Laboratory, and the Alexander von Humboldt Foundation. Many thanks to Texas Tech's High Performance Computer Center for generous amounts of computer time.",

year = "2004",

month = jul,

doi = "10.1016/j.ssc.2004.04.043",

language = "English",

volume = "131",

pages = "229--233",

journal = "Solid State Communications",

issn = "0038-1098",

number = "3-4",

}

TY - JOUR

T1 - Isotopic dependence of the heat capacity of c-C, Si, and Ge

T2 - An ab initio calculation

AU - Sanati, M.

AU - Estreicher, S. K.

AU - Cardona, M.

N1 - Funding Information: The work of S.K.E. is supported in part by the R.A. Welch Foundation, the National Renewable Energy Laboratory, and the Alexander von Humboldt Foundation. Many thanks to Texas Tech's High Performance Computer Center for generous amounts of computer time.

PY - 2004/7

Y1 - 2004/7

N2 - The vibrational spectra of crystalline diamond, silicon, and germanium are calculated with a first-principles local density functional scheme using 64 as well as 128 atoms supercells. The (harmonic) dynamical matrices are obtained from linear response theory. The phonon density of states, calculated for various isotopic masses M, are used to evaluate the vibrational heat capacities Cv and their dependence on M at low temperatures. Simple rules obeyed by the isotope effect of Cv are discussed. The results are compared with recent experimental data for Ge. It is hoped that this work will encourage and help to interpret analogous measurements in diamond and silicon with different isotopic compositions.

AB - The vibrational spectra of crystalline diamond, silicon, and germanium are calculated with a first-principles local density functional scheme using 64 as well as 128 atoms supercells. The (harmonic) dynamical matrices are obtained from linear response theory. The phonon density of states, calculated for various isotopic masses M, are used to evaluate the vibrational heat capacities Cv and their dependence on M at low temperatures. Simple rules obeyed by the isotope effect of Cv are discussed. The results are compared with recent experimental data for Ge. It is hoped that this work will encourage and help to interpret analogous measurements in diamond and silicon with different isotopic compositions.

KW - A. Diamond

KW - A. Germanium

KW - A. Silicon

KW - D. Heat capacity

KW - D. Stable isotopes

UR - http://www.scopus.com/inward/record.url?scp=2942711522&partnerID=8YFLogxK

U2 - 10.1016/j.ssc.2004.04.043

DO - 10.1016/j.ssc.2004.04.043

M3 - Article

AN - SCOPUS:2942711522

SN - 0038-1098

VL - 131

SP - 229

EP - 233

JO - Solid State Communications

JF - Solid State Communications

IS - 3-4

ER -

Isotopic dependence of the heat capacity of c-C, Si, and Ge: An ab initio calculation

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this