21 citations · 21 across the 4 of their papers we have counts for
5 papers
A Differentiable DFT-Based Framework for Inverse Materials Design
Kohei Ishii, Hisazumi Akai, Tetsuya Fukushima +2
Discovering solid-state materials with target properties remains a central challenge in computational materials science. Existing approaches -- high-throughput screening, surrogate…
Fully Compensated Ferrimagnetic Properties of (Cr,Fe)S Compound with a Pyrrhotite-type Structure
Weida Yin, Masato Miyakawa, Satoshi Semboshi +6
To optimize the processing conditions for the (Cr,Fe)S non-equilibrium phase with a pyrrhotite-type structure, the phase states and magnetic properties of the specimens obtained at…
Impact of Lattice Distortions on Magnetocrystalline Anisotropy and Magnetization in (NdPr)FeB Alloys
Haruki Okumura, Takashi Miyake, Taro Fukazawa +6
NdFeB -- a widely used permanent magnet -- has magnetocrystalline anisotropy constants that differ between the bulk and interface regions. This study explores the effe…
Efficient method for magnetic structure exploration based on first-principles calculations: application to MnO and hexagonal ferrites SrFeO
Taro Fukazawa, Haruki Okumura, Tetsuya Fukushima +2
We propose an approach for exploring magnetic structures by using Liechtenstein's method for exchange couplings from the results of first-principles calculations. Our method enable…
Optimized effective potential method with exact exchange and static RPA correlation
Takao Kotani
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchang…