Keyword: first-principles calculations
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3 records found.

s44306-024-00020-9.pdf
Multiferroic kinks and spin-flop transition in Ni2InSbO6 from first principles
Journal article
Creator
Ryota Ono (author) (Search by this author)
National Institute for Materials Science
;
Igor Solovyev (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Sergey Artyukhin (author) (Search by this author)
Keyword
multiferroics, magnetoelectric effect, first-principles calculations, spin model
Date published
2024-06-03
Updated at
2024-08-26 16:30:26 +0900
manuscript_LZON_rev1_clean.pdf
First‐Principles Study on the Interfacial Cathode‐Contact Stability and Li Diffusivity of N‐Doped Li 6 Zr 2 O 7 for All‐Solid‐State Li‐Ion Batteries
Journal article
Creator
ORCID SAMURAI ; ORCID SAMURAI ; ORCID SAMURAI ;
Tetsuya Yamada (author) (Search by this author)
;
Katsuya Teshima (author) (Search by this author)
Keyword
all solid state batteries, lithium ion conductors, solid electrolytes, cathode coatings, first-principles calculations, molecular dynamics simulations, machine learning interatomic potentials, solid hetero-interface modeling
Date published
2025-10-01
Updated at
2025-12-19 08:30:58 +0900
BX14710-accepted-version.pdf
C a 2 CuW O 6 : A triclinically distorted double perovskite with low-dimensional magnetic behavior
Journal article
Creator
Xuan Liang (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Kazunari Yamaura (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI ;
Alexander A. Tsirlin (author) (Search by this author)
;
Alexei A. Belik (author) (Search by this author)
National Institute for Materials Science
ORCID SAMURAI
Keyword
double perovskites, magnetic properties, synchrotron diffraction, low-dimensional magnetism, first-principles calculations
Date published
2025-03-24
Updated at
2025-11-08 08:30:15 +0900