Volker Blum

Rooney Family Associate Professor of Mechanical Engineering and Materials Science

Volker Blum heads the "Ab initio materials simulations" group at Duke University. Dr. Blum's research focuses on first-principles computational materials science: using the fundamental laws of quantum mechanics to predict the properties of real materials from the atomic scale on upwards.

Specific focus areas are interface and nanoscale systems with electronic and energy applications, as well as work on molecular structure and spectroscopy. He is actively working on novel semiconductor materials, including hybrid organic-inorganic perovskites and complex chalcogenide materials. Both groups of materials hold promise as absorbers for photovoltaics (i.e., solar cells), as materials for spin-based electronics and optoelectronics, and other semiconductor applications.

Dr. Blum is the coordinator of a major computer package for computational materials and molecular science based on electronic structure theory, FHI-aims. Work in his group is interdisciplinary (touching areas of physics and chemistry in addition to materials science), with opportunities for international collaboration and exchange.

Appointments and Affiliations

  • Rooney Family Associate Professor of Mechanical Engineering and Materials Science
  • Associate Professor in the Thomas Lord Department of Mechanical Engineering and Materials Science
  • Associate Dean for Research and Infrastructure in the Pratt School of Engineering
  • Associate Professor of Chemistry

Contact Information

Education

  • Ph.D. Friedrich-Alexander-Universität Erlangen-Nürnberg (Germany), 2001

Research Interests

Computational predictions and understanding of new materials related to energy and electronics, as well as molecular structure and spectroscopies, based on the "first principles" of quantum mechanics. Much of this work is directly connected to ongoing developments of new algorithms and computational tools in the all-electron electronic structure package "FHI-aims" and in the broader “ELSI” infrastructure, both led by Volker Blum.

Awards, Honors, and Distinctions

  • August-Wilhelm-Scheer Visiting Professorship. Technical University of Munich. 2016
  • Outstanding Referee of the Physical Review journals. APS. 2016
  • Staedtler Foundation Prize. Staedtler Foundation. 2002

Courses Taught

  • MSEG 591: Independent Study
  • ME 591: Research Independent Study in Mechanical Engineering or Material Science
  • ME 560S: Materials Science and Engineering Seminar
  • ME 511: Computational Materials Science
  • ME 492: Special Projects in Mechanical Engineering
  • ME 491: Special Projects in Mechanical Engineering
  • ME 221L: Structure and Properties of Solids

In the News

Representative Publications

  • McWhorter, T. M., W. Zhang, Y. Shen, V. Blum, and D. B. Mitzi. “Out-of-Plane Rashba Spin-Splitting and Structure-Property Relationships in Layered Cu2AMVSe4Chalcogenides (A = K, Rb, Cs; MV= V, Nb, Ta).” Chemistry of Materials 37, no. 17 (September 9, 2025): 6603–18. https://doi.org/10.1021/acs.chemmater.5c01116.
  • Maqsood, Ayman, Hampus Näsström, Chen Chen, Li Qiutong, Jingshan Luo, Rayan Chakraborty, Volker Blum, et al. “Towards an interoperable perovskite description or how to keep track of 300 perovskite ions.” Nature Communications 16, no. 1 (September 2025): 8725. https://doi.org/10.1038/s41467-025-64325-x.
  • Qin, Xixi, Cong Yang, Dali Sun, Jun Liu, and Volker Blum. “Chiral Phonon-Induced Spin Transport via Microscopic Barnett Effect.” Physical Review Letters 135, no. 7 (August 2025): 076703. https://doi.org/10.1103/kp6b-2kxz.
  • Mandzhieva, Iuliia, Franziska Theiss, Xingtao He, Adam Ortmeier, Anuja Koirala, Stephen J. McBride, Stephen J. DeVience, Matthew S. Rosen, Volker Blum, and Thomas Theis. “Zero-Field NMR and Millitesla-SLIC Spectra for >200 Molecules from Density Functional Theory and Spin Dynamics.” Journal of Chemical Information and Modeling 65, no. 14 (July 2025): 7554–68. https://doi.org/10.1021/acs.jcim.5c00111.
  • Biliroglu, Melike, Mustafa Türe, Antonia Ghita, Myratgeldi Kotyrov, Xixi Qin, Dovletgeldi Seyitliyev, Natchanun Phonthiptokun, et al. “Unconventional solitonic high-temperature superfluorescence from perovskites.” Nature 642, no. 8066 (June 2025): 71–77. https://doi.org/10.1038/s41586-025-09030-x.