Date of Graduation

Summer 2021


Master of Science in Materials Science


Physics, Astronomy, and Materials Science

Committee Chair

Ridwan Sakidja


A systematic computational study to evaluate the electronic structures and transport properties including resistivity, thermal conductivity of several binary diborides (ZrB2 , TiB2 , TaB2 , CrB2 , and AlB2 ) and the ZrB2 alloyed with Cr, Al, Ti and Ta has been performed. Due to the p-d hybridization, the characteristic pseudo gap at the Fermi energy level (Ef) from the density of states (DOS) is presence in the DOS of both ZrB2 and TiB2 in contrast to those of TaB2 and CrB2 with only a partial occupation on the anti-bonding states. AlB2 is also similarly shown the presence of pseudo gap in its DOS due to the degeneracy of p-bands from Al and B. These characteristic features in electronic structures in turns delineate the thermal conductivity behavior of the diborides and alloyed ZrB2 . I further showed, via the transport property calculations, that a simple additive rule could not necessarily be applied to predict the thermal conductivity of alloyed ZrB2 .


Transport Properties, diborides, doped ZrB2, Thermal Properties, DFT, EPW, Resistivity

Subject Categories

Condensed Matter Physics


© Alin Babu Niraula

Open Access