title: Data mining for materials design: a computational study of single molecule magnet.
abstract: We develop a method that combines data mining and first principles calculation to guide the designing of distorted cubane Mn(4+)Mn3(3+) single molecule magnets. The essential idea of the method is a process consisting of sparse regressions and cross-validation for analyzing calculated data of the materials. The method allows us to demonstrate that the exchange coupling between Mn(4+) and Mn(3+) ions can be predicted from the electronegativities of constituent ligands and the structural features of the molecule by a linear regression model with high accuracy. The relations between the structural features and magnetic properties of the materials are quantitatively and consistently evaluated and presented by a graph. We also discuss the properties of the materials and guide the material design basing on the obtained results.
authors: Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan.
authors: Hieu Chi
authors: HC
authors: Dam
authors: Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan.
authors: Tien Lam
authors: TL
authors: Pham
authors: Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan.
authors: Tu Bao
authors: TB
authors: Ho
authors: Faculty of Physics, Vietnam National University, 334 Nguyen Trai, Hanoi, Vietnam.
authors: Anh Tuan
authors: AT
authors: Nguyen
authors: HPC Systems, Inc., 3-9-15 Kaigan, Minato-ku, Tokyo 108-0022, Japan.
authors: Viet Cuong
authors: VC
authors: Nguyen