271 citations · 549 across the 10 of their papers we have counts for
10 papers
Improved tetrahedron method for the Brillouin-zone integration applicable to response functions
Mitsuaki Kawamura, Yoshihiro Gohda, Shinji Tsuneyuki
We improve the linear tetrahedron method to overcome systematic errors due to overestimations (underestimations) in integrals for convex (concave) functions, respectively. Our meth…
First-principles study of exchange coupling constants in NdFe amorphous alloy
Asako Terasawa, Yoshihiro Gohda
We investigate the exchange coupling constant in NdFe amorphous alloys with different compositions within the framework of first-principles calculation. We obs…
Prediction of the Curie temperature considering the dependence of the phonon free energy on magnetic states
Tomonori Tanaka, Yoshihiro Gohda
Prediction of the Curie temperature is of significant importance for the design of ferromagnetic materials. Even though the Curie temperature has been estimated using the Heisenber…
Single-site orthogonalization for first-principles computations of exchange coupling constants
Asako Terasawa, Sonju Kou, Taisuke Ozaki +1
For accurate first-principles computations of exchange coupling constants by the Liechtenstein method with localized basis sets, we developed a scheme using the single-sit…
Efficient algorithm based on Liechtenstein method for computing exchange coupling constants using localized basis set
Asako Terasawa, Munehisa Matsumoto, Taisuke Ozaki +1
For large-scale computation of the exchange coupling constants , we reconstruct the Liechtenstein formula for localized orbital representation and simplify the energy integ…
Dynamic interface formation in magnetic thin film heterostructures
Shuhei Nakashima, Toshio Miyamachi, Yasutomi Tatetsu +5
Magnetic thin film heterostructures have been widely studied for fundamental interests in the emergence of novel phenomena accompanied by the heterointerface formation as well as t…
Hidden orders in amorphous structures: extraction of nearest neighbor networks of amorphous Nd-Fe alloys with Gabriel graph analyses
Asako Terasawa, Yoshihiro Gohda
Using the scheme of Delaunay and Gabriel graphs, we analyzed the amorphous structures of computationally created Nd-Fe alloys for several composition ratios based on melt quench si…
Role of typical elements in NdFe ( = B, C, N, O, F)
Yasutomi Tatetsu, Yosuke Harashima, Takashi Miyake +1
The magnetic properties and structural stability of NdFe ( = B, C, N, O, F) are theoretically studied by first-principles calculations focusing on the role of .…
Epitaxially stabilized iron thin films via effective strain relief from steps
T. Miyamachi, S. Nakashima, S. Kim +5
We show a new way to stabilize epitaxial structures against transforming bulk stable phases for Fe thin films on a vicinal Cu(001) surface. Atomically-resolved observations by scan…
Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study
Terumasa Tadano, Yoshihiro Gohda, Shinji Tsuneyuki
We investigate the role of rattling guest atoms on the lattice thermal-conductivity of a type-I clathrate BaGaGe by first-principles lattice dynamics. Comparing…