Systematic investigation of electronic and magnetic properties in KV₂Se₂O and related materials

The compound KV₂Se₂O has recently attracted attention due to the detection of d-wave altermagnetism at room temperature¹, making it a viable candidate for the development of spintronic devices. The related class of materials produced by chemical substitution also exhibit interesting electronic properties, particularly those arising from correlated states such as superconductivity and the presence of charge and spin density waves. We conducted a computational study to investigate the systematics of the electronic and magnetic properties of this class of materials using Density Matrix Embedding Theory (DMET)². DMET is a quantum embedding approach which functions by matching the solutions from an approximate low-level mean-field model and an exact high-level embedding model consisting of an impurity coupled to a bath. Accordingly, it has the advantage of being able to model correlations in larger systems at a low computational cost. We present phase diagrams in terms of the system filling and on-site Coulomb repulsion which identify the electronic and magnetic properties at various regions in phase space.

[1] Jiang, B., Hu, M., Bai, J. et al. A metallic room-temperature d-wave altermagnet. Nat. Phys. 21, 754–759 (2025)

[2] Wouters, S., A. Jiménez-Hoyos, C. and K.L. Chan, G. Five Years of Density Matrix Embedding Theory. Fragmentation, M.S. Gordon (Ed.). (2017)