633 citations · 3.9k across the 58 of their papers we have counts for
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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…
Competing Incommensurate Spin Fluctuations and Magnetic Excitations in Infinite-Layer Nickelate Superconductors
Christopher Lane, Ruiqi Zhang, Bernardo Barbiellini +4
The recently discovered infinite-layer nickelates show great promise in helping to disentangle the various cooperative mechanisms responsible for high-temperature superconductivity…
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$^…
Peierls distortion driven multi-orbital origin of charge density waves in the undoped infinite-layer nickelate
Ruiqi Zhang, Christopher Lane, Johannes Nokelainen +5
Understanding similarities and differences between the cuprate and nickelate superconductors is drawing intense current interest. Competing charge orders have been observed recentl…
The Lieb-Oxford Lower Bounds on the Coulomb Energy, Their Importance to Electron Density Functional Theory, and a Conjectured Tight Bound on Exchange
John P. Perdew, Jianwei Sun
Lieb and Oxford (1981) derived rigorous lower bounds, in the form of local functionals of the electron density, on the indirect part of the Coulomb repulsion energy. The greatest l…