A first-principles molecular dynamics approach for predicting optical phonon lifetimes and far-infrared reflectance of polar materials

Journal of Quantitative Spectroscopy and Radiative Transfer

Volumn 113, Issue 13, 2012, Pages 1683-1688

  Bao, Hua ^a   Qiu, Bo ^a   Zhang, Yu ^b   Ruan, Xiulin ^a  

^a PURDUE UNIVERSITY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Far infrared; First principles; Phonon lifetime

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; DAMPING FACTORS; DENSITY FUNCTIONAL PERTURBATION THEORY; EXPERIMENTAL DATA; FAR-INFRARED; FIRST-PRINCIPLES; FIRST-PRINCIPLES SIMULATIONS; FITTING PARAMETERS; GAAS; HIGH-FREQUENCY DIELECTRICS; LORENTZ OSCILLATOR MODEL; OPTICAL PHONON FREQUENCIES; OPTICAL PHONONS; OSCILLATOR STRENGTHS; PHONON LIFETIMES; POLAR MATERIALS;

FACTOR ANALYSIS; INTERFACIAL ENERGY; OPTICAL PROPERTIES; PHONONS;

MOLECULAR DYNAMICS;

COMPUTER SIMULATION; DIELECTRIC PROPERTY; INFRARED RADIATION; NUMERICAL MODEL; OPTICAL PROPERTY; PERTURBATION; REFLECTANCE; STRENGTH;

EID: 84861526580     PISSN: 00224073     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jqsrt.2012.04.018     Document Type: Article

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