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4 papers · 2 filters
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
Rajendra R. Zope, Yoh Yamamoto, Carlos Diaz +5
Self-interaction (SI) error, which results when exchange-correlation contributions to the total energy are approximated, limits the reliability of many density functional approxima…
Transition from Intrinsic to Extrinsic Anomalous Hall Effect in the Ferromagnetic Weyl Semimetal PrAlGeSi
Hung-Yu Yang, Bahadur Singh, Baozhu Lu +10
Recent reports of a large anomalous Hall effect (AHE) in ferromagnetic Weyl semimetals (FM WSM) have led to a resurgence of interest in this enigmatic phenomenon. However, due to a…
First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides
Niraj K. Nepal, Liping Yu, Qimin Yan +1
The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending…
Tuning the Magnetic Ordering Temperature of Hexagonal Ferrites by Structural Distortion Control
Kishan Sinha, Haohan Wang, Xiao Wang +9
To tune the magnetic properties of hexagonal ferrites, a family of magnetoelectric multiferroic materials, by atomic-scale structural engineering, we studied the effect of structur…