219 citations · 1.3k across the 30 of their papers we have counts for
5 papers · 1 filter
Bond-length distributions classified by coordination environments
Motonari Sawada, Ryoga Iwamoto, Takao Kotani +1
We have analyzed bond-length distributions between cations and anions for crystal structures in the crystallographic open database (www.crystallography.net/cod/). The distributions…
Model-mapped RPA for determining the effective Coulomb interaction
Hirofumi Sakakibara, Seung Woo Jang, Hiori Kino +3
We present a new method to obtain interaction part of a model Hamiltonian from the result of the first-principles calculation. The effective interaction contained in the model is d…
Theoretical expectation of large Seebeck effect in PtAs and PtP
Kouta Mori, Hidetomo Usui, Hirofumi Sakakibara +1
Motivated by a recent observation of good thermoelectric properties in %a %pyrite material PtSb, we theoretically study related pyrites %materials in an attempt to %find a %bet…
Pudding-mold type band in a potential thermoelectric material CuAlO : comparison with NaCoO
Kouta Mori, Hirofumi Sakakibara, Hidetomo Usui +1
A potential thermoelectric material CuAlO is theoretically studied. We first construct a model Hamiltonian of CuAlO based on the first principles band calculation, and calc…
Corrugated flat band as an origin of large thermopower in hole doped PtSb
Kouta Mori, Hidetomo Usui, Hirofumi Sakakibara +1
The origin of the recently discovered large thermopower in hole-doped PtSb is theoretically analyzed based on a model constructed from first principles band calculation. It is…