Ab initio calculation of the thermal conductivity of indium antimonide
2014 (English)In: Semiconductor Science and Technology, ISSN 0268-1242, E-ISSN 1361-6641, Vol. 29, no 12, 124002- p.Article in journal (Refereed) Published
A theoretical study based on the density functional theory and the temperature-dependent effective potential method is performed to analyze the changes in the phonon band structure as a function of temperature for indium antimonide. In particular, we show changes in the thermal expansion coefficient and the thermal resistivity that agree rather well with experimental measurements. From the theoretical side, we show a weak dependence with respect to the chosen thermostat used to obtain the inter-atomic force constants, which strengthens our conclusions.
Place, publisher, year, edition, pages
IOP Publishing: Hybrid Open Access , 2014. Vol. 29, no 12, 124002- p.
thermal conductivity; InSb; ab initio; Boltzmann equation; anhamonicity
IdentifiersURN: urn:nbn:se:liu:diva-113054DOI: 10.1088/0268-1242/29/12/124002ISI: 000345454900004OAI: oai:DiVA.org:liu-113054DiVA: diva2:778302
Funding Agencies|Knut and Alice Wallenberg Foundation (KAW); Swedish Foundation for Strategic Research (SSF) [SRL10-002]; National Science Foundation [OCI-1053575]; National Science Foundation EPSCoR Research Infrastructure Improvement ; state of West Virginia (WVEPSCoR via the Higher Education Policy Commission); European Union [PIIFR-GA-2011-911070]; Donors of the American Chemical Society Petroleum Research Fund [54075-ND10]; ARC grant from the Communaute Francaise de Belgique [10/15-03]; University of Liege; CONACyT of Mexico; WVU2015-01-092015-01-082015-01-09