Skip to content
DraconiticResearch
Search Sources API
203,234 studies31 sourcesUpdated 46 min ago
PreprintCC BY 4.0arXiv

Interplay between crystal structure and magnetism in CeCrB4

  • Mirosław Werwiński
  • Andrzej Szajek
  • Andrzej Kowalczyk
Open at sourcePDFDOICite

Abstract

CeCrB4 belongs to the family of MTB4 ternary metal borides, some of whose magnetic phases have recently been identified as quantum spin dimers. Employing density functional theory within the GGA+U framework, this work investigates the key ground-state properties of this system, including its ferromagnetic ground state, the mixed-valence nature of cerium, and the charge transfer from the cationic cerium--chromium layers to the anionic boron layers. In particular, we focus on elucidating the bonding mechanism within the structurally embedded Cr-Cr dimers. Specifically, we evaluate a previously proposed interpretation that the localized Cr 3dz2 states are molecular-like bonding and antibonding states. The calculated dependence of the 3dz2 electronic structure on the intra-dimer distance correlates with the level-splitting characteristics known for classical homonuclear diatomic molecules.

Related

  1. First-Principles Study of Two-Dimensional CeN: Interplay between Structural Stability, Electronic Structure, and Magnetism
    Jose Mario Galicia Hernandez, Jose Jorge Rios Ramirez, Gregorio Hernandez Cocoletzi +1
    arXivPreprintarXiv licenceFull textCondensed matterarXiv
  2. Crystal symmetry predicts unconventional magnetism
    Ziyin Song, Zhong Fang, Chen Fang +1
    arXivPreprintCC BY 4.0Full textCondensed matterarXiv
  3. A Magnetism-Aware Crystal Graph Neural Network with Explicit Magnetic-Sublattice and Exchange-Geometry Representations
    Sourav Mal, Satadeep Bhattacharjee
    arXivPreprintarXiv licenceFull textCondensed matterarXiv
  4. First-Principles Study of Magnetism, Electronic Structure, and Bonding in Nb-Mn-Ge Kagome Compounds
    Wei-Shen Tee, Shiya Chen, Weiyi Xia +3
    arXivPreprintarXiv licenceFull textCondensed matterarXiv
  5. The Structure-tuning Magnetism in the Co(NbxTa1-x)2O6 Series
    Sirui Huang, Lun Jin, Yuchen Liu +2
    arXivPreprintarXiv licenceFull textCondensed matterarXiv

Cite

BibTeXRIS
BibTeX
@misc{werwinski2026interplay,
  title = {{Interplay between crystal structure and magnetism in CeCrB$_4$}},
  author = {Mirosław Werwiński and Andrzej Szajek and Andrzej Kowalczyk},
  howpublished = {arXiv},
  year = {2026},
  month = aug,
  doi = {10.48550/arxiv.2608.28238},
  eprint = {2608.28238},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2608.28238},
  note = {CC BY 4.0},
}
RIS
TY  - UNPB
TI  - Interplay between crystal structure and magnetism in CeCrB_4
AU  - Mirosław Werwiński
AU  - Andrzej Szajek
AU  - Andrzej Kowalczyk
PY  - 2026
DA  - 2026/08/28
PB  - arXiv
DO  - 10.48550/arxiv.2608.28238
UR  - https://arxiv.org/abs/2608.28238
AB  - CeCrB_4 belongs to the family of MTB_4 ternary metal borides, some of whose magnetic phases have recently been identified as quantum spin dimers. Employing density functional theory within the GGA+U framework, this work investigates the key ground-state properties of this system, including its ferromagnetic ground state, the mixed-valence nature of cerium, and the charge transfer from the cationic cerium--chromium layers to the anionic boron layers. In particular, we focus on elucidating the bonding mechanism within the structurally embedded Cr-Cr dimers. Specifically, we evaluate a previously proposed interpretation that the localized Cr 3d_z^2 states are molecular-like bonding and antibonding states. The calculated dependence of the 3d_z^2 electronic structure on the intra-dimer distance correlates with the level-splitting characteristics known for classical homonuclear diatomic molecules.
ER  -