123 citations · 157 across the 6 of their papers we have counts for
6 papers
Advances and challenges of SCAN and r2SCAN density functionals in transition-metal compounds
Yubo Zhang, Akilan Ramasamy, Kanun Pokharel +4
Transition-metal compounds (TMCs) with open-shell d-electrons are characterized by a complex interplay of lattice, charge, orbital, and spin degrees of freedom, giving rise to a di…
Towards chemical accuracy for chemi- and physisorption with an efficient density functional
Manish Kothakonda, Ruiqi Zhang, Jinliang Ning +4
Understanding molecular adsorption on surfaces underpins many problems in chemistry and materials science. Accurately and efficiently describing the adsorption has been a challengi…
High-throughput screening assisted discovery of a stable layered anti-ferromagnetic semiconductor: CdFeP2Se6
Manish Kothakonda, Yanglin Zhu, Yingdong Guan +8
Recent advances in two-dimensional (2D) magnetism have heightened interest in layered magnetic materials due to their potential for spintronics. In particular, layered semiconducti…
Testing the rSCAN density functional for the thermodynamic stability of solids with and without a van der Waals correction
Manish Kothakonda, Aaron D. Kaplan, Eric B. Isaacs +6
A central aim of materials discovery is an accurate and numerically reliable description of thermodynamic properties, such as the enthalpies of formation and decomposition. The r$^…
Ferromagnetic MnBi4Te7 obtained with low concentration Sb doping: A promising platform for exploring topological quantum states
Y. D. Guan, C. H. Yan, S. H. Lee +11
The tuning of magnetic phase, chemical potential, and structure is crucial to observe diverse exotic topological quantum states in (m = 0, 1, 2, & 3). Here…
Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: rSCAN+rVV10
Jinliang Ning, Manish Kothakonda, James W. Furness +5
SCAN+rVV10 has been demonstrated to be a versatile van der Waals (vdW) density functional that delivers good predictions of both energetic and structural properties for many types…