Leeor Kronik - Selected Publications#

From newer to older:

1. Deb et al., “Cumulative Polarization in Conductive Interfacial Ferroelectrics”, Nature 612, 465 (2022). Highlighted in Nature Materials. This article showed that, contrary to long-held conventional wisdom, electrical polarization in stacked 2d layers can co-exist with conductivity.

2. Evers et al., “Theory of Chirality Induced Spin Selectivity: Progress and Challenges”, Adv. Materials 34, 2106629 (2022). This is the first overview of the state of the art in understanding the novel physical effect of an inter-relation between chirality and spin selectivity. It assesses all prior studies and identifies remaining theoretical issues. Cited > 130 times

3. Wing et al., “Band gaps of crystalline solids from Wannier-localization based optimal tuning of a screened range-separated hybrid functional”, PNAS 118, e2104556118 (2021). Highlighted in PNAS. This article offered a systematic and non-empirical solution to the long-standing problem (>40 years) of lack of prediction of the bandgap in solid state systems, using a unique form of "optimal tuning" of hybrid density functionals. It showed outstanding accuracy for any gapped solid, from narrow-gap semiconductors to large-gap insulators.

4. Garrick et al., "Exact Generalized Kohn-Sham Theory for Hybrid Functionals". This was the first work to examine properties of exact generalized Kohn-Sham theory, via inversion of exact densities, thereby generalizing many results previously known only for Kohn-Sham theory to a useful general framework. Article Cited > 50 times

5. Banerjee et al., “Separation of enantiomers by their enantiospecific interaction with achiral magnetic substrates”, Science 360, 1331 (2018). Highlighted by Chemical & Engineering News and by Physics Today. This work solved the long-standing (>100 years) challenge of a general, non-chemistry specific approach to enantiomer separation, by showing that this can be achieved simply via adsorption on a magnetic substrate.

6. Kuemmel and Kronik, "Dielectric Screening Meets Optimally Tuned Density Functionals", Adv. Materials 30, 1706560 (2018). This article showed that the combination of "optimal tuning", originally suggested via earlier efforts from the group for gas-phase molecular systems, can be extended to molecular solids and solvated molecules via combining it with dielectric screening, thereby greatly extending the utility of optimal tuning methods. Cited > 100 times.

7. Palmer et al., “Optically functional isoxanthopterin crystals in the mirrored eyes of decapod crustaceans”, PNAS 115, 2299 (2018). This work revealed that the eyes of decapod crustaceans are based on mirrors made from isoxanthopterin in molecular crystal form, a previously unknown biological fact, and revealed the crystalline structure of the crystal via first principles calculations.

8. Yaffe et al., “Local polar fluctuations in lead halide perovskite crystals”, Phys. Rev. Lett. 118, 136001 (2017). This work was instrumental in showing show that anharmonic, local polar fluctuations are prevalent in lead-halide perovskite materials and revealed their nature by combining Raman spectroscopy with extensive molecular dynamics calculations. Cited > 500 times

9. Endres et al.,“Valence and conduction band densities of states of metal halide perovskites: a combined experimental - theoretical study”, J. Phys. Chem. Lett. 7, 2722 (2016). This work was the first to elucidate the electronic structure of representative halide perovskites by combining first principles calculations with photoemission measurements. Cited > 400 times.

10. Brenner et al., “Hybrid organic–inorganic perovskites: low-cost semiconductors with intriguing charge transport properties”, Nature Reviews Materials 1, 15007 (2016). This was the first comprehensive overview of the state of the art in halide perovskite research. Cited > 1,400 times