Ab initio phonon dispersion calculations for TixGanAsm and TixGanPm compounds

Palacios Clemente, Pablo and Wahnón Benarroch, Perla and Tablero Crespo, César (2005). Ab initio phonon dispersion calculations for TixGanAsm and TixGanPm compounds. "Computational Materials Science", v. 33 (n. 1-3); pp. 118-124. ISSN 0927-0256. https://doi.org/10.1016/j.commatsci.2004.12.030.

Description

Title: Ab initio phonon dispersion calculations for TixGanAsm and TixGanPm compounds
Author/s:
  • Palacios Clemente, Pablo
  • Wahnón Benarroch, Perla
  • Tablero Crespo, César
Item Type: Article
Título de Revista/Publicación: Computational Materials Science
Date: 2005
ISSN: 0927-0256
Volume: 33
Subjects:
Freetext Keywords: Phonon spectra; Intermediate band semiconductor; Low energy photons
Faculty: E.T.S.I. Telecomunicación (UPM)
Department: Tecnología Fotónica y Bioingeniería
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

We have calculated and predicted the phonon dispersion and phonon density of states of GanAsmTi and GanPmTi half-metallic semiconductor compounds using an eight-atom simple cubic cell structure. We use the ab initio density functional frozen phonon method in the LDA and GGA approximation. We have first determined the phonon spectra of GaAs and GaP and found very good agreement with experimental results. We find that (i) in all GanAsmTi and GanPmTi cases studied, the acoustic modes could be easily identified with the phonon modes of GaAs and GaP respectively, and (ii) additional Ti high frequency optical modes appear well separated in all the Brillouin zone for Ga3As4Ti and Ga3P4Ti semiconductor compounds.

Funding Projects

TypeCodeAcronymLeaderTitle
Government of SpainMAT2002-01076UnspecifiedUnspecifiedUnspecified
FP6CT-2003-502620FULLSPECTRUMUnspecifiedA new PV wave making more efficient use of the solar spectrum

More information

Item ID: 62034
DC Identifier: http://oa.upm.es/62034/
OAI Identifier: oai:oa.upm.es:62034
DOI: 10.1016/j.commatsci.2004.12.030
Official URL: https://www.sciencedirect.com/science/article/pii/S0927025604003544
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 23 Mar 2020 09:38
Last Modified: 23 Mar 2020 10:54
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