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…