Ab Initio Calculations of Transport Properties of Vanadium Oxides

Chiranjivi Lamsal, N. Ravindra

Research output: Contribution to journalArticlepeer-review

Abstract

The temperature-dependent transport properties of vanadium oxides have been studied near the Fermi energy using the Kohn–Sham band structure approach combined with Boltzmann transport equations. V2O5 exhibits significant thermoelectric properties, which can be attributed to its layered structure and stability. Highly anisotropic electrical conduction in V2O5 is clearly manifested in the calculations. Due to specific details of the band structure and anisotropic electron–phonon interactions, maxima and crossovers are also seen in the temperature-dependent Seebeck coefficient of V2O5. During the phase transition of VO2, the Seebeck coefficient changes by 18.9 µV/K, which is close to (within 10% of) the observed discontinuity of 17.3 µV/K.

Original languageEnglish (US)
Pages (from-to)561-565
Number of pages5
JournalJOM
Volume70
Issue number4
DOIs
StatePublished - Apr 1 2018

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Engineering(all)

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