Faculty Profiles

Volker Blum
Associate Professor in the Department of Mechanical Engineering and Materials Science
volker.blum@duke.edu
Ab Initio Materials Simulations (AIMS) at Duke
Research Interests: 

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. Recent research topics include structure and properties of graphene on the semiconducting substrate, SiC; structure and electronic properties of new materials for photovoltaics; organic-inorganic hybrid materials; carbon-nitride materials for photocatalysis; and more.

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. Active collaborations include groups in Berlin, Munich, London, Hefei, and elsewhere.

Overview

Education:

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

Zhou, Z, Yu, J, Colell, JFP, Laasner, R, Logan, A, Barskiy, DA, Shchepin, RV, Chekmenev, EY, Blum, V, Warren, WS, and Theis, T. "Long-Lived 13C2 Nuclear Spin States Hyperpolarized by Parahydrogen in Reversible Exchange at Microtesla Fields." The journal of physical chemistry letters 8.13 (July 2017): 3008-3014. Full Text

Shin, D, Zhu, T, Huang, X, Gunawan, O, Blum, V, and Mitzi, DB. "Earth-Abundant Chalcogenide Photovoltaic Devices with over 5% Efficiency Based on a Cu2 BaSn(S,Se)4 Absorber." Advanced materials (Deerfield Beach, Fla.) 29.24 (June 2017). Full Text

Lau, VW-H, Yu, VW-Z, Ehrat, F, Botari, T, Moudrakovski, I, Simon, T, Duppel, V, Medina, E, Stolarczyk, JK, Feldmann, J, Blum, V, and Lotsch, BV. "Urea-Modified Carbon Nitrides: Enhancing Photocatalytic Hydrogen Evolution by Rational Defect Engineering." Advanced Energy Materials 7.12 (June 2017): 1602251-1602251. Full Text

Botari, T, Huhn, WP, Lau, VW-H, Lotsch, BV, and Blum, V. "Thermodynamic Equilibria in Carbon Nitride Photocatalyst Materials and Conditions for the Existence of Graphitic Carbon Nitride g-C 3 N 4." Chemistry of Materials 29.10 (May 23, 2017): 4445-4453. Full Text

Jensen, SR, Saha, S, Flores-Livas, JA, Huhn, W, Blum, V, Goedecker, S, and Frediani, L. "The Elephant in the Room of Density Functional Theory Calculations." The journal of physical chemistry letters 8.7 (April 2017): 1449-1457. Full Text

Ropo, M, Blum, V, and Baldauf, C. "Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead." Scientific reports 6 (November 3, 2016): 35772-. Full Text

Shin, D, Saparov, B, Zhu, T, Huhn, WP, Blum, V, and Mitzi, DB. "BaCu 2 Sn(S,Se) 4 : Earth-Abundant Chalcogenides for Thin-Film Photovoltaics." Chemistry of Materials 28.13 (July 12, 2016): 4771-4780. Full Text

Lau, VWH, Moudrakovski, I, Botari, T, Weinberger, S, Mesch, MB, Duppel, V, Senker, J, Blum, V, and Lotsch, BV. "Rational design of carbon nitride photocatalysts by identification of cyanamide defects as catalytically relevant sites." Nature Communications 7 (July 8, 2016). Full Text

Tu, Q, Lange, B, Parlak, Z, Lopes, JMJ, Blum, V, and Zauscher, S. "Quantitative Subsurface Atomic Structure Fingerprint for 2D Materials and Heterostructures by First-Principles-Calibrated Contact-Resonance Atomic Force Microscopy." ACS nano 10.7 (July 2016): 6491-6500. Full Text

Theis, T, Ortiz, GX, Logan, AWJ, Claytor, KE, Feng, Y, Huhn, WP, Blum, V, Malcolmson, SJ, Chekmenev, EY, Wang, Q, and Warren, WS. "Direct and cost-efficient hyperpolarization of long-lived nuclear spin states on universal (15)N2-diazirine molecular tags." Science advances 2.3 (March 25, 2016): e1501438-. Full Text Open Access Copy

Pages

Baldauf, C, Schubert, F, Pagel, K, Warnke, S, Rossi, M, Salwiczek, M, Koksch, B, von Helden, G, and Blum, V. "Is there a Beta-Peptide Equivalent of the Alpha-Helix?." January 28, 2014.

Baldauf, C, Ropo, M, Blum, V, and Scheffler, M. "How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides." January 1, 2014. Full Text

Blum, V. "Materials and nanostructures, the all-electron way: FHI-aims." September 8, 2013.

Schubert, F, Rossi, M, Baldauf, C, Blum, V, and Scheffler, M. "How a Simple Sequence Change Induces Antipodal Folding Characteristics: Ac-Ala(19)-Lys + H+ Vs. Ac-Lys-Ala(19) + H+." January 29, 2013.

Rossi, M, Chutia, S, and Blum, V. "Benchmarking the Water-Peptide Interaction." January 29, 2013.

Baldauf, C, Pagel, K, Warnke, S, von Helden, G, Meijer, G, Koksch, B, Blum, V, and Scheffler, M. "Local Conformational Preferences of Peptides Near Attached Cations: Structure Determination by First-Principles Theory and IR-Spectroscopy." January 31, 2012.

Blum, V. "Affordable, accurate all-electron theory of large molecular and surface systems: Pushing some first-principles computational limits." August 28, 2011.