arXiv subjects

Hiroshi Katsumoto

Publications and source records attributed to Hiroshi Katsumoto.

4 recordsLinked to original sources

arXiv2026

Unbiased first-principles construction of complete tensorial spin Hamiltonians

Magnetic ground states are commonly predicted using spin Hamiltonians whose interaction terms are selected a priori, potentially overlooking the microscopic interactions that govern complex magnetic order. Here, we introduce a general framework for the unbiased first-principles construction of symmetry-complete tensorial spin Hamiltonians and its automated implementation in AMATIS. The framework constructs the Hamiltonian directly from density-functional theory while rigorously enforcing quantum spin algebra and crystallographic symmetry. Applied to representative two-dimensional van der Waals magnets, the framework reproduces established magnetic interactions and uncovers hidden physics beyond conventional spin models, including chiral interactions that stabilize metastable skyrmions, higher-rank tensorial interactions that reconstruct the magnetic phase diagram and establish stabilizing competing multi-Q phases, and an emergent p-wave altermagnetic electronic structure. Our results demonstrate that unbiased tensorial Hamiltonian construction provides a predictive alternative to the conventional practice of manually selecting spin-model interactions, enabling first-principles discovery of unconventional magnetic phases.

cond-mat.mtrl-sci↗

arXiv2026

Two Microscopic Mechanisms of Piezomagnetism in CoF$_2$ from First-Principles Calculations

Rutile-structured CoF$_2$ has long been recognized as a prototypical piezomagnetic material. Recently, it has attracted renewed interest as an altermagnet, exhibiting spin-split electronic bands even in the absence of spin-orbit coupling. Although the piezomagnetic response of CoF$_2$ has been extensively discussed from the viewpoint of magnetic symmetry, its microscopic origin has remained elusive. First-principles calculations reveal two distinct microscopic mechanisms of piezomagnetism in CoF$_2$. Under $xy$ shear strain, the local volumes of the CoF$_6$ octahedra surrounding the two Co sites become different, leading to unequal magnetic moments on the two sublattices and hence a net magnetization. In contrast, under $yz$ shear strain, the piezomagnetic response originates from spin canting induced by the Dzyaloshinskii--Moriya interaction through spin-orbit coupling. The presence of two distinct microscopic mechanisms may be a general feature of piezomagnetic antiferromagnets.

cond-mat.mtrl-sci↗

arXiv2026

Linked skyrmions in shifted magnetic bilayer

Magnetic solitons have recently attracted significant attention due to their intricate physical properties and potential applications in information processing. The majority of the studies in this field, however, are focused on a particular type of solitons known as skyrmions, characterised by a unit topological charge. Here, we present a shifted magnetic bilayer that can demonstrate magnetic solitons with arbitrary large topological charges. These configurations, which we call linked skyrmions, consist of multiple skyrmions linked together with topological point defects. These topological point defects, termed as anti-aligned points, originate from the mutually orthogonal Dzyaloshinskii-Moriya interaction in two different layers. By tuning the interlayer exchange coupling and the external magnetic field, one can also achieve different ground states in this bilayer. Additionally, the system also demonstrates conventional skyrmion-bags and $kπ$-skyrmions. Finally we propose a suitable material candidate where these magnetic configurations can be realised. Our findings, thus, can provide a way to achieve solitons with large topological charge and realise them in realistic systems.

cond-mat.mes-hall↗

arXiv2020

First-principles Study on Piezoelectricity and Spontaneous Polarization in Bi(Fe,Co)O3

Solid solution BiFe1-xCoxO3 shows anti-ferromagnetic order and pyroelectric order, simultaneously. It has been known that BiFe1-xCoxO3 exhibits a structural phase transition between monoclinic and tetragonal phases as x increases. This kinds of transition is often called morphotoropic phase boundary, which is well known to take place in a representative piezoelectric oxide, PbZr1-xTixO3. In order to theoretically understand the piezoelectric property in BiFe1-xCoxO3, we performed ab-initio electronic-structure calculations and studied the structural stability, the magnetic property, and the electronic polarization by means of super-cell approach. It turns out that the large electric polarization and the particular pyramidal coordination suppress the response of the electric polarization under strain. A way to enhance the piezoelectric effect in BiFe1-xCoxO3 is proposed.

cond-mat.mtrl-sci↗