title: Theoretical and experimental investigation of the excellent p-n control in yttrium aluminoborides.
abstract: First-principles calculations were carried out to elucidate the excellent control of p-n characteristics recently reported for yttrium aluminoborides YxAlyB14[Formula: see text] with different occupancies of Al sites [Formula: see text]. Such control of the occupancy of metal sites in borides is unusual. Calculations based on detailed x-ray diffraction data reveal a stable configuration of the atomic sites, indicating that such variation in occupancy is possible. A shift from positive through zero to negative values of the Seebeck coefficient is also clearly illustrated by determining the density of states for different configurations.
authors.affiliation: National Institute for Materials Science, Research Center for Strategic Materials, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0035, Japan.
authors.forename: Ryoji
authors.initials: R
authors.lastname: Sahara
authors.affiliation: National Institute for Materials Science, International Center for Materials Nanoarchitectonics, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan; University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan.
authors.forename: Takao
authors.initials: T
authors.lastname: Mori
authors.affiliation: National Institute for Materials Science, International Center for Materials Nanoarchitectonics, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan; Department of Applied Physics, Graduate School of Engineering, Tohoku University, 6-6-05 Aoba, Aramaki, Aoba, Sendai, Miyagi 980-8579, Japan.
authors.forename: Satofumi
authors.initials: S
authors.lastname: Maruyama
authors.affiliation: Department of Applied Physics, Graduate School of Engineering, Tohoku University, 6-6-05 Aoba, Aramaki, Aoba, Sendai, Miyagi 980-8579, Japan.
authors.forename: Yuzuru
authors.initials: Y
authors.lastname: Miyazaki
authors.affiliation: Department of Applied Physics, Graduate School of Engineering, Tohoku University, 6-6-05 Aoba, Aramaki, Aoba, Sendai, Miyagi 980-8579, Japan.
authors.forename: Kei
authors.initials: K
authors.lastname: Hayashi
authors.affiliation: Department of Applied Physics, Graduate School of Engineering, Tohoku University, 6-6-05 Aoba, Aramaki, Aoba, Sendai, Miyagi 980-8579, Japan.
authors.forename: Tsuyoshi
authors.initials: T
authors.lastname: Kajitani
keywords: first principles calculation; thermoelectric materials; yttrium aluminoborides