303 Fronczak Hall
Phone: (716) 645-6077
Ab initio calculations of electronic, structural, and magnetic properties of materials, Materials design from first principles, Nanostructured materials and their applications, High performance computing
My long-term research objectives are unified around the theme of understanding and predicting materials properties from first principles, with emphases on nanostructured and other novel materials, computational materials design, and development of new theoretical and computational techniques.
- Giant Narrow-band Optical Absorption and Distinctive Excitonic Structures of Monolayer C3N and C3B, Phys. Rev. Appl. 17, 034068 (2022).
- Combined Sub-sampling and Analytical Integration for Efffcient Large-scale GW Calculations for 2D Systems, NPJ Comput. Mater. 6, 118 (2020).
- Prediction of MXene Based 2D Tunable Band Gap Semiconductors: GW Quasiparticle Calculations, Nanoscale, 11, 3993 (2019).
- Engineering the Near-edge Electronic States of Layered Structure SnSe Through Strains, Phys. Rev. Appl. 8, 034007 (2017).
- Speeding up GW Calculations to Meet the Challenge of Large Scale Quasiparticle Predictions, Scientific Reports 6, 36849(2016).
- Phonon Assisted Cross-over from Nonmagnetic Peierls Insulator to Magnetic Stoner Metal, Phys. Rev. Lett. 113, 176401(2014).
- Dynamic Jahn-Teller Effect in the NV- Center in Diamond, Phys. Rev. Lett. 107, 146403 (2011).
- Quasiparticle Band Gap of ZnO: High Accuracy from Conventional GW Approach, Phys. Rev. Lett. 105, 146401 (2010).
- Defect-induced Intrinsic Magnetism in Wide-gap Nitrides, Phys. Rev. Lett. 100, 17204 (2008).
- Electron-phonon Renormalization in Cuprates, Phys. Rev. Lett. 98, 067005 (2007)
- Nonlocal Screening, Electron-phonon Coupling, and Phonon Renormalization in Metals, Phys. Rev. Lett. 94, 225502 (2005).
- Computational Design of Direct Bandgap Semiconductors that Lattice Match Silicon, Nature 409, 69 (2001).
- Gapping by Squashing: Metal-insulator Transitions in Collapsed Carbon Nanotubes, Phys. Rev. Lett. 84, 2453 (2000).
- Plastic Deformations of Carbon Nanotubes, Phys. Rev. Lett. 81, 5346 (1998).
For a complete list of publications, please see Google Scholar.