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Free keywords:
Binary alloys; Correlation methods; Degrees of freedom (mechanics); Electronic properties; Coulomb repulsions; Density functionals; Exchange correlations; Hubbard; Local density-approximation; Local-density approximation; Spin-orbit interaction; Structural distortions; Structural transitions; Theoretical modeling; Local density approximation
Abstract:
Ca3Ru2O7 is a fascinating material that displays physical properties governed by spin-orbit interactions and structural distortions, showing a wide range of remarkable electronic phenomena. Here, we present a density-functional-based analysis of the interplay among degrees of freedom, such as magnetism, Coulomb repulsion (Hubbard U), and structural degrees of freedom, considering two exchange-correlation methods: local density approximation (LDA) and Perdew-Burke-Ernzerhof revised for solids (PBEsol). Our goal is twofold: first, to present a brief overview of the current state of the art on this compound underpinning to the last proposed theoretical models and experimental research, and second, to provide an alternative interpretation of the electronic properties compared with the previous theoretical models. Our findings show that Ca3Ru2O7 displays several electronic states (metal, semimetal, and narrow insulator) as a function of Hubbard U while it exhibits structural transition depending on the functional. We disentangle the effect of the different degrees of freedom involved, clarifying the role of exchange correlation in the observed electronic and structural transitions. © 2024 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the "https://creativecommons.org/licenses/by/4.0/"Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Open access publication funded by the Max Planck Society.
