303 citations · 1.9k across the 29 of their papers we have counts for
29 papers
Ab initio calculation for electronic structure and optical property of tungsten carbide in a TiCN-based cermet for solar thermal applications
Shota Hayakawa, Toshiharu Chono, Kosuke Watanabe +3
We present an ab initio calculation to understand electronic structures and optical properties of a tungsten carbide WC being a major component of a TiCN-based cermet. We found tha…
Electronic correlation strength of inorganic electrides from first principles
Shu Kanno, Tomofumi Tada, Takeru Utsumi +2
We present a systematic study clarifying an electronic correlation trend of electrides from first principles. By using the maximally localized Wannier function and the constrained…
Ab initio Derivation of Low-Energy Hamiltonians for Systems with Strong Spin-Orbit Interaction and Its Application to Ca5Ir3O12
Maxime Charlebois, Jean-Baptiste Morée, Kazuma Nakamura +7
We present an ab initio derivation method for effective low-energy Hamiltonians of material with strong spin-orbit interactions. The effective Hamiltonian is described in terms of…
RESPACK: An ab initio tool for derivation of effective low-energy model of material
Kazuma Nakamura, Yoshihide Yoshimoto, Yusuke Nomura +6
RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response f…
Formation of 2D single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2
Yusuke Nomura, Motoaki Hirayama, Terumasa Tadano +3
Motivated by the recent experimental discovery of superconductivity in the infinite-layer nickelate Nd0.8Sr0.2NiO2 [Li et al., Nature 572, 624 (2019)], we study how the correlated…
Ab initio GW plus cumulant calculation for isolated band system: Application to organic conductor (TMTSF)2PF6 and transition-metal oxide SrVO3
Kazuma Nakamura, Yoshiro Nohara, Yoshihide Yoshimoto +1
We present ab initio GW plus cumulant-expansion calculations for an organic compound (TMTSF)2PF6 and a transition-metal oxide SrVO3. These materials exhibit characteristic low-ener…