Theory of ferromagnetic semiconductors H Katayama‐Yoshida, K Sato, T Fukushima, M Toyoda, H Kizaki, VA Dinh, ... physica status solidi (a) 204 (1), 15-32, 2007 | 218 | 2007 |

Electronic structures of (Zn, TM) O (TM: V, Cr, Mn, Fe, Co, and Ni) in the self-interaction-corrected calculations M Toyoda, H Akai, K Sato, H Katayama-Yoshida Physica B: Condensed Matter 376, 647-650, 2006 | 169 | 2006 |

Computational nano-materials design for high-TC ferromagnetism in wide-gap magnetic semiconductors H Katayama-Yoshida, K Sato, T Fukushima, M Toyoda, H Kizaki, VA Dinh, ... Journal of Magnetism and Magnetic Materials 310 (2), 2070-2077, 2007 | 75 | 2007 |

Exchange Interaction and T c in Alkaline-Earth-Metal-Oxide-Based DMS without Magnetic Impurities: First Principle Pseudo-SIC and Monte Carlo Calculation V An Dinh, M Toyoda, K Sato, H Katayama-Yoshida Journal of the Physical Society of Japan 75 (9), 093705, 2006 | 58 | 2006 |

Curie temperature of GaMnN and GaMnAs from LDA‐SIC electronic structure calculations M Toyoda, H Akai, K Sato, H Katayama‐Yoshida physica status solidi (c) 3 (12), 4155-4159, 2006 | 46 | 2006 |

Ab initio materials design for transparent-conducting-oxide-based new-functional materials H Katayama-Yoshida, K Sato, H Kizaki, H Funashima, I Hamada, ... Applied Physics A 89 (1), 19-27, 2007 | 38 | 2007 |

Examination of the laser-induced variations in the chemical etch rate of a photosensitive glass ceramic H Katayama-Yoshida, K Sato, H Kizaki, H Funashima, I Hamada, ... Applied Physics A: Materials Science & Processing 89, 19, 2007 | 28* | 2007 |

Ab initio study of magnetic coupling in CaCu 3 B 4 O 12 (B= Ti, Ge, Zr, and Sn) M Toyoda, K Yamauchi, T Oguchi Physical Review B 87 (22), 224430, 2013 | 26 | 2013 |

Ab initio study on magnetic coupling in A-site-ordered perovskite CaCu3B4O12 (B= Ti, Ge, Zr, and Sn) M Toyoda, K Yamauchi, T Oguchi APS Meeting Abstracts 1, 17014, 2013 | 26* | 2013 |

Fast spherical Bessel transform via fast Fourier transform and recurrence formula M Toyoda, T Ozaki Computer Physics Communications 181 (2), 277-282, 2010 | 19 | 2010 |

Numerical evaluation of electron repulsion integrals for pseudoatomic orbitals and their derivatives M Toyoda, T Ozaki The Journal of chemical physics 130 (12), 124114, 2009 | 16 | 2009 |

First-principles study on electronic structure and spin state of rutile (Ti, Co) O2 by self-interaction-corrected local density approximation: role of oxygen vacancy H Kizaki, M Toyoda, K Sato, H Katayama-Yoshida Applied Physics Express 2 (5), 053004, 2009 | 15 | 2009 |

Accurate finite element method for atomic calculations based on density functional theory and Hartree–Fock method T Ozaki, M Toyoda Computer Physics Communications 182 (6), 1245-1252, 2011 | 13 | 2011 |

First-principles material design and perspective on semiconductor spintronics materials K Sato, T Fukushima, M Toyoda, H Kizaki, VA Dinh, H Fujii, L Bergqvist, ... Physica B: Condensed Matter 404 (23), 5237-5243, 2009 | 12 | 2009 |

Ab initio study of electronic, magnetic, and spectroscopic properties in A-and B-site-ordered perovskite Ca Cu 3 Fe 2 Sb 2 O 12 H Fujii, M Toyoda, H Momida, M Mizumaki, S Kimura, T Oguchi Physical Review B 90 (1), 014430, 2014 | 11 | 2014 |

Symmetry-breaking 60°-spin order in the A-site-ordered perovskite LaM n 3 V 4 O 12 T Saito, M Toyoda, C Ritter, S Zhang, T Oguchi, JP Attfield, Y Shimakawa Physical Review B 90 (21), 214405, 2014 | 9 | 2014 |

LIBERI: Library for numerical evaluation of electron-repulsion integrals M Toyoda, T Ozaki Computer Physics Communications 181 (8), 1455-1463, 2010 | 9 | 2010 |

Ferromagnetic Half Metallicity in Doped Chalcopyrite Semiconductors Cu (Al1− xAx) Se2 (A= 3 d Transition-Metal Atoms) M Shahjahan, M Toyoda, T Oguchi Journal of the Physical Society of Japan 83 (9), 094702, 2014 | 7 | 2014 |

Exchange functional by a range-separated exchange hole M Toyoda, T Ozaki Physical Review A 83 (3), 032515, 2011 | 7 | 2011 |

First-principles calculations of electronic structure on (Ti, Co) O 2 within self-interaction-corrected LDA H Kizaki, M Toyoda, K Sato, H Katayama-Yoshida Thin Solid Films 518 (4), 1194-1196, 2009 | 7 | 2009 |