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Ab initio calculations; electronic structure; energy gap; Fermi surface; hafnium compounds; Hubbard model; phonon dispersion relations; phonon spectra; scandium compounds; semiconductor superlattices; semiconductor-insulator boundaries; thermal conductivity; thermoelectricity; zirconium compounds
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Full-Text Articles in Nanoscience and Nanotechnology
Electronic Structure, Phonons, And Thermal Properties Of Scn, Zrn, And Hfn: A First-Principles Study, Bivas Saha, Jagaran Acharya, Timothy D. Sands, Umesh Waghmare
Electronic Structure, Phonons, And Thermal Properties Of Scn, Zrn, And Hfn: A First-Principles Study, Bivas Saha, Jagaran Acharya, Timothy D. Sands, Umesh Waghmare
Birck and NCN Publications
With a motivation to understand microscopic aspects of ScN, ZrN, and HfN relevant to the thermoelectric properties of nitride metal/semiconductor superlattices, we determine their electronic structure, vibrational spectra and thermal properties using first-principles calculations based on density functional theory with a generalized gradient approximation of the exchange correlation energy. We find a large energy gap in the phonon dispersions of metallic ZrN and HfN, but a gapless phonon spectrum for ScN spanning the same energy range, this suggests that a reduced thermal conductivity, suitable for thermoelectric applications, should arise in superlattices made with ScN and ZrN or ScN and HfN. …