• Chemistry

    • Perovskites
    • First Principle
    • Band Gap
    • Electronic State
    • Density Functional Theory
    • Structure
  • Material Science

    • Halide
    • Density



First principles atomistic theory of halide perovskitesIn Halide Perovskite Semiconductors: Structures, Characterization, Properties, and Phenomena (pp. 215-250). Wiley-Blackwell. Leppert, L. the evolution of double perovskite band structure upon dimensional reductionChemical science, 14(42), 11858-11871. Connor, B. A., Su, A. C., Slavney, A. H., Leppert, L. & Karunadasa, H. I. band gaps for the right reason at low computational cost with a meta-GGAPhysical Review Materials , 7(9), Article 093803. Lebeda, T., Aschebrock, T., Sun, J., Leppert, L. & Kümmel, S. Mapping of Excitons in Halide Double PerovskitesNano letters, 23(17), 8155–8161. Biega, R. I., Chen, Y., Filip, M. R. & Leppert, L. Band Tuning by Controlled Alloying of Fe into Cs2AgBiBr6 Double Perovskite PowdersAdvanced functional materials, Article 2306106 (E-pub ahead of print/First online). Jöbsis, H. J., Fykouras, K., Reinders, J. W. C., van Katwijk, J., Dorresteijn, J. M., Arens, T., Vollmer, I., Muscarella, L. A., Leppert, L. & Hutter, E. M. an Inclusive and Representative Academic LandscapeEuropean review, 31(4), 382-390. Leppert, L., Solymosi, K. & Galligan, Y. band tuning by controlled alloying of Fe into Cs2AgBiBr6 double perovskite powders. Jobsis, H. J., Fykouras, K., Reinders, J. W. C., Katwijk, J. v., Dorresteijn, J. M., Arens, T., Vollmer, I., Muscarella, L. A., Leppert, L. & Hutter, E. M.Chemical Mapping of Excitons in Halide Double Perovskites. Biega, R.-I., Chen, Y., Filip, M. R. & Leppert, L. charge-transfer excitations in Bacteriochlorophyll dimers from first principlesElectronic Structure, 5(2), Article 024006. Hashemi, Z., Knodt, M., Marques, M. R. G. & Leppert, L.



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