172 citations · 609 across the 19 of their papers we have counts for
19 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…
Comparing first-principles density functionals plus corrections for the lattice dynamics of YBaCuO
Jinliang Ning, Christopher Lane, Bernardo Barbiellini +5
The enigmatic mechanism underlying unconventional high-temperature superconductivity, especially the role of lattice dynamics, has remained a subject of debate. Theoretical insight…
Assessing r2SCAN meta-GGA functional for structural parameters, cohesive energy, mechanical modulus and thermophysical properties of 3d, 4d and 5d transition metals
Haoliang Liu, Xue Bai, Jingliang Ning +7
The recent development of the accurate and efficient semilocal density functionals on the third rung of Jacob's ladder of density functional theory such as the revised regularized…
Evidence of Weyl Fermion Enhanced Thermal Conductivity Under Magnetic Fields in Antiferromagnetic Topological Insulator Mn(Bi(1-x)Sb(x))2Te4
Robert A. Robinson, Seng Huat Lee, Lujin Min +3
We report thermal conductivity and Seebeck effect measurements on Mn(Bi1-xSbx)2Te4 (MBST) with x = 0.26 under applied magnetic fields below 50 K. Our data shows clear indications o…
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…
Critical role of magnetic moments on lattice dynamics in YBaCuO
Jinliang Ning, Christopher Lane, Yubo Zhang +6
The role of lattice dynamics in unconventional high-temperature superconductivity is still vigorously debated. Theoretical insights into this problem have long been prevented by th…
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…
Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals
James W. Furness, Aaron D. Kaplan, Jinliang Ning +2
The SCAN meta-GGA exchange-correlation functional [Phys. Rev. Lett. 115, 036402 (2015)] is constructed as a chemical environment-determined interpolation between two separate energ…
Reliable lattice dynamics from an efficient density functional
Jinliang Ning, James W. Furness, Jianwei Sun
First principles predictions of lattice dynamics are of vital importance for a broad range of topics in materials science and condensed matter physics. The large-scale nature of la…
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
Sebastian Ehlert, Uwe Huniar, Jinliang Ning +5
We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 0…
Accurate and numerically efficient rSCAN meta-generalized gradient approximation
James W. Furness, Aaron D. Kaplan, Jinliang Ning +2
The recently proposed rSCAN functional [J. Chem. Phys. 150, 161101 (2019)] is a regularized form of the SCAN functional [Phys. Rev. Lett. 115, 036402 (2015)] that improves SCAN's n…
Examining the order-of-limits problem and lattice constant performance of the Tao--Mo Functional
James W Furness, Niladri Sengupta, Jinliang Ning +2
In their recent communication [Phys. Rev. Lett., 117, 073001 (2016)] Tao and Mo presented a semi-local density functional derived from the density matrix expansion of the exchange…
Sensitivity of the electronic and magnetic structures of cuprate superconductors to density functional approximations
Kanun Pokharel, Christopher Lane, James W. Furness +7
We discuss the crystal, electronic, and magnetic structures of (LSCO) for and employing 13 density functional approximations, repr…
Subtle metastability of the layered magnetic topological insulator MnBi2Te4 from weak interactions
Jinliang Ning, Yanglin Zhu, Jamin Kidd +4
The metastable layered compound MnBi2Te4 is the first experimentally realized intrinsic antiferromagnetic topological insulator, predicted to host the quantum anomalous Hall effect…
High yield production of ultrathin fibroid semiconducting nanowire of TaPdSe
Xue Liu, Sheng Liu, Liubov Yu. Antipina +12
Immediately after the demonstration of the high-quality electronic properties in various two dimensional (2D) van der Waals (vdW) crystals fabricated with mechanical exfoliation, m…
Spin-valley locking, bulk quantum Hall effect and chiral surface state in a noncentrosymmetric Dirac semimetal BaMnSb
J. Y. Liu, J. Yu, J. L. Ning +25
Spin-valley locking in the band structure of monolayers of MoS and other group-VI dichalcogenides has attracted enormous interest, since it offers potential for valleytronic an…