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- Kyoto UniversityJP39 papers
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50 papers · 1 filter
Refining hydrogen positions in α-FeOOH through combined neutron diffraction and computational techniques
Yusuke Nambu, Akihide Kuwabara, Masahiro Kawamata +3
The hydrogen positions and magnetic structure of goethite -FeOOH, a key component of iron rust, were examined through neutron diffraction. All symmetry-allowed magnetic structur…
Switchable Polarization in an A-site Deficient Perovskite through Vacancy and Cation Engineering
Suguru Yoshida, Olivier Hernandez, Jinsuke Miyake +7
While defects are unavoidable in crystals and often detrimental to material performance, they can be a key ingredient for inducing functionalities when tailored. Here, we demonstra…
A Metal-Insulator Transition of the Buried MnO2 Monolayer in Complex Oxide Heterostructure
Heng-Jui Liu, Jheng-Cyuan Lin, Yue-Wen Fang +15
Functionalities in crystalline materials are determined by 3-dimensional collective interactions of atoms. The confinement of dimensionality in condensed matter provides an exotic…
Algorithm for spin symmetry operation search
Kohei Shinohara, Atsushi Togo, Hikaru Watanabe +3
A spin space group provides a suitable way to fully exploit the symmetry of a spin arrangement with a negligible spin-orbit coupling. There has been a growing interest in applying…
Lattice dynamics and ferroelectric properties of the nitride perovskite
Yue-Wen Fang, Craig A. J. Fisher, Akihide Kuwabara +5
Using first-principles calculations we examine the crystal structures and phase transitions of nitride perovskite LaWN. Lattice dynamics calculations indicate that the ground-s…
Implementation strategies in phonopy and phono3py
Atsushi Togo, Laurent Chaput, Terumasa Tadano +1
Scientific simulation codes are public property sustained by the community. Modern technology allows anyone to join scientific software projects, from anywhere, remotely via the in…