303 citations · 1.9k across the 29 of their papers we have counts for
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Ab initio Evidence for Strong Correlation Associated with Mott Proximity in Iron-based Superconductors
Takahiro Misawa, Kazuma Nakamura, Masatoshi Imada
We predict that iron-based superconductors discovered near d6 configuration (5 Fe 3d orbitals filled by 6 electrons) is located on the foot of an unexpectedly large dome of correla…
Ab initio derivation of electronic low-energy models for C60 and aromatic compounds
Yusuke Nomura, Kazuma Nakamura, Ryotaro Arita
We present a systematic study for understanding the relation between electronic correlation and superconductivity in C60 and aromatic compounds. We derived, from first principles,…
Ab initio Derivation of Correlated Superatom Model for Potassium Loaded Zeolite A
Yoshiro Nohara, Kazuma Nakamura, Ryotaro Arita
We derive an effective low-energy Hamiltonian for potassium loaded zeolite A, a unique ferromagnet from non-magnetic elements. We perform ab initio density functional calculations…
Mott Transition and Phase Diagram of -(BEDT-TTF)2Cu(NCS)2 Studied by Two-Dimensional Model Derived from Ab initio Method
Hiroshi Shinaoka, Takahiro Misawa, Kazuma Nakamura +1
We present an ab initio analysis for the ground-state properties of a correlated organic compound -(BEDT-TTF)2Cu(NCS)2. First, we derive an effective two-dimensional low-energy…
Fermi-Suface Evolution by Transition-metal Substitution in the Iron-based Superconductor LaFeAsO
S. Konbu, K. Nakamura, H. Ikeda +1
We study how Co- and Ni-substitution affect the electronic structure of the iron-based superconductor, LaFeAsO. We perform {\it ab initio} supercell calculations and unfold the fir…
Comparative study of hybrid functionals applied to structural and electronic properties of semiconductors and insulators
Yu-ichiro Matsushita, Kazuma Nakamura, Atsushi Oshiyama
We present a systematic study that clarifies validity and limitation of current hybrid functionals in density functional theory for structural and electronic properties of various…