UNDERPIN: UNDERstanding quantum Properties of Interfaces from first principles

• Applicant: Professorin Dr. Silvana Botti
• Subject Area: Theoretical Condensed Matter Physics
• Term: from 2018 to 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 393285225

• Final Report Year: 2024

No abstract available

Publications

• Double perovskites as p-type conducting transparent semiconductors: a high-throughput search. Journal of Materials Chemistry A, 7(24), 14705-14711.
  Wang, Hai-Chen; Pistor, Paul; Marques, Miguel A. L. & Botti, Silvana
  
• Large-Scale Benchmark of Exchange–Correlation Functionals for the Determination of Electronic Band Gaps of Solids. Journal of Chemical Theory and Computation, 15(9), 5069-5079.
  Borlido, Pedro; Aull, Thorsten; Huran, Ahmad W.; Tran, Fabien; Marques, Miguel A. L. & Botti, Silvana
  
• On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy. The Journal of Chemical Physics, 151(16).
  Tran, Fabien; Doumont, Jan; Blaha, Peter; Marques, Miguel A. L.; Botti, Silvana & Bartók, Albert P.
  
• Structural prediction of stabilized atomically thin tin layers. npj 2D Materials and Applications, 3(1).
  Borlido, Pedro; Huran, Ahmad W.; Marques, Miguel A. L. & Botti, Silvana
  
• Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential. Physical Review B, 101(24).
  Rauch, Tomáš; Marques, Miguel A. L. & Botti, Silvana
  
• Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning. npj Computational Materials, 6(1).
  Borlido, Pedro; Schmidt, Jonathan; Huran, Ahmad W.; Tran, Fabien; Marques, Miguel A. L. & Botti, Silvana
  
• Local Modified Becke-Johnson Exchange-Correlation Potential for Interfaces, Surfaces, and Two-Dimensional Materials. Journal of Chemical Theory and Computation, 16(4), 2654-2660.
  Rauch, Tomáš; Marques, Miguel A. L. & Botti, Silvana
  
• Novel two-dimensional silicon–carbon binaries by crystal structure prediction. Physical Chemistry Chemical Physics, 22(16), 8442-8449.
  Borlido, Pedro; Huran, Ahmad W.; Marques, Miguel A. L. & Botti, Silvana
  
• A Global-Optimization Study of the Phase Diagram of Free-Standing Hydrogenated Two-Dimensional Silicon. The Journal of Physical Chemistry C, 125(11), 6298-6305.
  Borlido, Pedro; Marques, Miguel A. L. & Botti, Silvana
  
• Bandgap of two-dimensional materials: Thorough assessment of modern exchange–correlation functionals. The Journal of Chemical Physics, 155(10).
  Tran, Fabien; Doumont, Jan; Kalantari, Leila; Blaha, Peter; Rauch, Tomáš; Borlido, Pedro; Botti, Silvana; Marques, Miguel A. L.; Patra, Abhilash; Jana, Subrata & Samal, Prasanjit
  
• Defect levels from SCAN and MBJ meta-GGA exchange-correlation potentials. Physical Review B, 104(6).
  Rauch, Tomáš; Munoz, Francisco; Marques, Miguel A. L. & Botti, Silvana
  
• Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction. Nature Communications, 12(1).
  Sun, Lin; Marques, Miguel A. L. & Botti, Silvana
  
• Electronic Structure of Molecules, Surfaces, and Molecules on Surfaces with the Local Modified Becke–Johnson Exchange–Correlation Potential. Journal of Chemical Theory and Computation, 17(8), 4746-4755.
  Rauch, Tomáš; Marques, Miguel A. L. & Botti, Silvana
  
• First-Principles Identification of Single Photon Emitters Based on Carbon Clusters in Hexagonal Boron Nitride. The Journal of Physical Chemistry A, 125(6), 1325-1335.
  Jara, Cesar; Rauch, Tomáš; Botti, Silvana; Marques, Miguel A. L.; Norambuena, Ariel; Coto, Raul; Castellanos-Águila, J. E.; Maze, Jeronimo R. & Munoz, Francisco
  
• Layered CuI: a path to 2D p-type transparent conducting materials. Journal of Materials Chemistry C, 9(34), 11284-11291.
  Seifert, Michael; Kawashima, Moemi; Rödl, Claudia & Botti, Silvana
  
• Point defects in hexagonal silicon. Physical Review Materials, 5(6).
  Sun, Lin; Marques, Mário R. G.; Marques, Miguel A. L. & Botti, Silvana
  
• Predicting stable crystalline compounds using chemical similarity. npj Computational Materials, 7(1).
  Wang, Hai-Chen; Botti, Silvana & Marques, Miguel A. L.
  
• Ab initio structural prediction of interface and defect reconstructions in group IV crystals, PhD Thesis under the supervision of Prof. Dr. Silvana Botti (19.10.2021).
  Sun, Lin
  
• Electronic Structure and Epitaxy of CdTe Shells on InSb Nanowires. Advanced Science, 9(12).
  Badawy, Ghada; Zhang, Bomin; Rauch, Tomáš; Momand, Jamo; Koelling, Sebastian; Jung, Jason; Gazibegovic, Sasa; Moutanabbir, Oussama; Kooi, Bart J.; Botti, Silvana; Verheijen, Marcel A.; Frolov, Sergey M. & Bakkers, Erik P. A. M.
  
• Prediction and Characterization of Graphitic Structures at Diamond Grain Boundaries. The Journal of Physical Chemistry C, 126(35), 15019-15029.
  Sun, Lin; Marques, Miguel A. L. & Botti, Silvana