Search NASA⌕ Search

SEARCH · Search NASA

Results for “DFT+U”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

74 records · Page 5

Electronic structure and magnetic and transport properties of antiferromagnetic Weyl semimetal GdAlSi

Here we report the topological electronic structure, magnetic, and magnetotransport properties of a noncentrosymmetric compound GdAlSi. Magnetic susceptibility shows an antiferromagnetic transition at TN = 32 K. In-plane isothermal magnetization exhibits an unusual hysteresis behavior at higher magnetic field, rather than near zero field. Moreover, the hysteresis behavior is asymmetric under positive and negative magnetic fields. First-principles calculations were performed on various magnetic configurations, revealing that the antiferromagnetic state is the ground state, and the spiral antiferromagnetic state is a close competing state. The calculations also reveal that GdAlSi hosts multiple Weyl points near the Fermi energy. The band structure measured by angle-resolved photoemission spectroscopy (ARPES) shows relatively good agreement with the theory, with the possibility of Weyl nodes slightly above the Fermi energy. Within the magnetic ordered state, we observe an exceptionally large anomalous Hall conductivity (AHC) of ~ 1310 Ω-1cm-1 at 2 K. Interestingly, the anomalous Hall effect persists up to room temperature with a significant value of AHC (~ 155 Ω-1cm-1). Our analysis indicates that the large AHC originates from the Berry curvature associated with the multiple pairs of Weyl points near Fermi energy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Three Jahn-Teller States of Matter in Spin-Crossover System Mn(taa)

Three high-spin phases recently discovered in the spin-crossover system Mn(taa) are identified through analysis by a combination of first-principles calculations and Monte Carlo simulation as a low-temperature Jahn-Teller ordered (solid) phase, an intermediate-temperature dynamically correlated (liquid) phase, and an uncorrelated (gas) phase. In particular, the Jahn-Teller liquid phase arises from competition between mixing with low-spin impurities, which drive the disorder, and intermolecular strain interactions. Additionally, the latter are a key factor in both the spin-crossover phase transition and the magnetoelectric coupling. Jahn-Teller liquids may exist in other spin-crossover materials and materials that have multiple equivalent Jahn-Teller axes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗