Towards a simplified description of thermoelectric materials: accuracy of approximate density functional theory for phonon dispersions
نویسندگان
چکیده
منابع مشابه
Density-functional theory of thermoelectric phenomena.
We introduce a nonequilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the energy-density operator. We identify the excess-energy density, in addition to the particle density, as the basic variable, which is reproduced by an effective nonin...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2019
ISSN: 0953-8984,1361-648X
DOI: 10.1088/1361-648x/ab2e34