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The kernel of the study of magnetic quantum materials focuses on the magneticphase transitions, among which the most common phenomenon is the transitionbetween low-temperature magnetic-ordered phase to high-temperature paramagneticphase. A paramount question is if such paramagnetic phase of the correlatedsolids can be well described by single-particle band theory to facilitate theexperimental observations. In this work, we investigate the properties oftemperature-driven paramagnetic phase via two different approaches within theframework of density functional theory, monomorphous and polymorphousdescription. From a comprehensive comparison of total energies, symmetries andband structures, we demonstrate the necessity for a proper treatment ofparamagnetic phases with several prototypical examples. For Pauli paramagnetismphase, the vanishing of spin moments permits us to apply a nonmagneticmonomorphous description, while for paramagnetism with disordered localmoments, such description imposes unrealistic high symmetry, leading to ametallic state in certain cases, inconsistent with the experimentalobservation. In contrast, the polymorphous description based on a large-enoughsupercell with disordered local moments is able to count in the effects ofdistinct local environments, such as symmetry lowing, providing a more reliableparamagnetic electronic structure and total energy compared with experiments.Our work shed new insights on discovering the temperature-dependent magneticphase transition in the field of magnetic quantum materials.

Polymorphous density-functional description of paramagnetic phases of quantum magnets