Brief notes of implementation of generalized bloch theorem in FCC iron through a linear combination of pseudo-atomic orbital method

Teguh Budi Prayitno; Riser Fahdiran; Sunaryo

doi:10.1063/5.0125783

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Brief notes of implementation of generalized bloch theorem in FCC iron through a linear combination of pseudo-atomic orbital method

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Teguh Budi Prayitno, Riser Fahdiran, Sunaryo

2023 AIP Conference Proceedings Vol. 2614 Conference paper Cited by 0 SDG 7

Abstract

We briefly discuss the spiral ground state in face-centered cubic (FCC) iron implementing the generalized Bloch theorem which combines a linear combination of pseudo-atomic orbital basis sets. The generalized Bloch theorem aims to make the calculation much more efficient than using the supercell method. We use a magnetic iron atom in the primitive unit cell with a magnetic moment direction of 90o as the initial ferromagnetic state. We observe the different positions of spiral ground states for several lattice constants. For small lattice constants, the low-spin states appear, while high spin states appear in higher lattice constants. This achievement means that the spiral ground state and the spin state depend on the lattice constant. © 2023 Author(s).

Affiliations

Department of Physics, Faculty of Mathematics and Natural Science, Universitas Negeri Jakarta, Jakarta Timur, 13220, Indonesia

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