J. Phys. Soc. Jpn. 88, 054701 (2019) [8 Pages]

First-principles Study of Spin-wave Excitations of 3d Transition Metals with Linear Combination of Pseudo-atomic Orbitals

+ Affiliations
1Department of Physics, Faculty of Mathematics and Natural Science, Universitas Negeri Jakarta, Kampus A Jl. Rawamangun Muka, Jakarta Timur 13220, Indonesia2Nanomaterials Research Institute, Kanazawa University, Kanazawa 920-1192, Japan

We have employed the generalized Bloch theorem to evaluate the spin stiffness constants of 3d transition metals (bcc-Fe, fcc-Co, and fcc-Ni) within the linear combination of pseudo-atomic orbitals (LCPAO). The spin stiffness constants were obtained by fitting the spin-wave energy curve, which relates to the total energy difference and the spiral vectors. In order to convince the reliable spin stiffness constants, we also provided the convergences of spin stiffness constants in terms of the cutoff radius and the number of orbitals. After observing the specific cutoff radius and the basis orbital, at which the spin stiffness constant converges, we used those two parameters to compute the Curie temperature by using the mean field approximation and the random phase approximation. For the latter approximation, we applied the so-called Debye approximation, which is intended to reduce very significantly many required wavevectors to evaluate the Curie temperature. We claimed that our results are in good agreement with both other calculations and experiments.

©2019 The Physical Society of Japan


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