Volker Blum | Scholars@Duke

Volker Blum
Associate Professor in the Department 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. 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.

Current Appointments & Affiliations

Associate Professor in the Department of Mechanical Engineering and Materials Science, Mechanical Engineering and Materials Science, Pratt School of Engineering 2017
Associate Professor of Chemistry, Chemistry, Trinity College of Arts & Sciences 2015
Associate Professor of Chemistry, Chemistry, Trinity College of Arts & Sciences 2015
Faculty Network Member of The Energy Initiative, Duke University Energy Initiative, Initiatives 2012

Contact Information

4308 Chesterfield Building, Box 90300, Durham, NC 27708
volker.blum@duke.edu
Ab Initio Materials Simulations (AIMS) at Duke

Background
Education, Training, & Certifications
- Ph.D., Friedrich-Alexander-Universität Erlangen-Nürnberg (Germany) 2001
Duke Appointment History
- Associate Professor in the Department of Mechanical Engineering and Materials Science, Mechanical Engineering and Materials Science, Pratt School of Engineering 2013 - 2017
Recognition
In the News
- AUG 23, 2018 Pratt School of Engineering
  
  Pratt Researchers Join National Effort to Unlock New Energy Technologies
- MAR 30, 2016
  
  International Collaboration Demonstrates Reliability of Quantum Simulations
- MAR 23, 2016
  
  New Class of Molecular ‘Lightbulbs’ Illuminate MRI
- JUL 10, 2015
  
  Pratt Researchers to Harness Computational Power to Solve Time-Intensive Calculations
- APR 16, 2014
  
  Energy Initiative Provides First Round of Research Seed Funding
Awards & Honors
Expertise
Subject Headings
Global Scholarship
- Research
  - Germany (Country)
Research
Selected Grants
- DMREF: Collaborative Research: HybriD3: Discovery, Design, Dissemination of Organic-Inorganic Hybrid Semiconductor Materials for Optoelectronic Applications awarded by National Science Foundation 2017 - 2021
- GOALI: Doping Control and Processes in Metal Halide Perovskites awarded by National Science Foundation 2017 - 2020
- REU Site for Meeting the Grand Challenges in Engineering awarded by National Science Foundation 2017 - 2020
- Springer Materials semiconductor data for the digital world awarded by Springer-Verlag GmbH 2017 - 2019
- GAANN - Department of Chemistry awarded by Department of Education 2015 - 2019
- Defect Engineering in Zinc-Blende-Type Absorbers awarded by National Science Foundation 2015 - 2019
- Collaborative Research: SI2-SSI: ELSI-Infrastructure for Scalable Electronic Structure Theory awarded by National Science Foundation 2015 - 2019
- Understanding the interface driven magnetic properties of topological insulators using a GPU accelerated first-principles all-electron code awarded by UT-Battelle, LLC 2016 - 2017
- Coupling the Dynamics of Molecules and Spins in Nuclear Magnetic Resonance for Imaging and Oil Borehole Applications awarded by American Chemical Society 2015 - 2017
- Integration of FHI-aims and ATK Software for Computational Materials Science awarded by Atherton Quantum Insight, LLC 2014
Publications & Artistic Works
Selected Publications
- Conference Papers
  - 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
  - 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 2014. Full Text
  - Blum, V. "Materials and nanostructures, the all-electron way: FHI-aims." September 8, 2013. Link to Item
  - Rossi, M, Chutia, S, and Blum, V. "Benchmarking the Water-Peptide Interaction." January 29, 2013. Full Text Link to Item
  - 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. Full Text Link to Item
  - 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. Full Text Link to Item
  - Blum, V. "Affordable, accurate all-electron theory of large molecular and surface systems: Pushing some first-principles computational limits." August 28, 2011. Link to Item
- Journal Articles
  - Wessler, GC, Zhu, T, Sun, JP, Harrell, A, Huhn, WP, Blum, V, and Mitzi, DB. "Band Gap Tailoring and Structure-Composition Relationship within the Alloyed Semiconductor Cu2BaGe1- xSnxSe4." Chemistry of Materials 30, no. 18 (September 25, 2018): 6566-6574. Full Text
  - Lazauskas, T, Sokol, AA, Buckeridge, J, Catlow, CRA, Escher, SGET, Farrow, MR, Mora-Fonz, D, Blum, VW, Phaahla, TM, Chauke, HR, Ngoepe, PE, and Woodley, SM. "Thermodynamically accessible titanium clusters Ti:N, N = 2-32." Physical Chemistry Chemical Physics 20, no. 20 (January 1, 2018): 13962-13973. Full Text
  - Yu, VW-Z, Corsetti, F, García, A, Huhn, WP, Jacquelin, M, Jia, W, Lange, B, Lin, L, Lu, J, Mi, W, Seifitokaldani, A, Vázquez-Mayagoitia, Á, Yang, C, Yang, H, and Blum, V. "ELSI: A unified software interface for Kohn–Sham electronic structure solvers." Computer Physics Communications 222 (January 2018): 267-285. Full Text Open Access Copy
  - Sinstein, M, Scheurer, C, Matera, S, Blum, V, Reuter, K, and Oberhofer, H. "Efficient Implicit Solvation Method for Full Potential DFT." Journal of Chemical Theory and Computation 13, no. 11 (November 2017): 5582-5603. Full Text
  - Zhu, T, Huhn, WP, Wessler, GC, Shin, D, Saparov, B, Mitzi, DB, and Blum, V. "I 2 –II–IV–VI 4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin-Film Photovoltaics." Chemistry of Materials 29, no. 18 (September 26, 2017): 7868-7879. Full Text
  - Huhn, WP, and Blum, V. "One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory." Physical Review Materials 1, no. 3 (August 2017). Full Text
  - 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, no. 13 (July 2017): 3008-3014. 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, no. 12 (June 2017): 1602251-1602251. 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, no. 24 (June 2017). 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, no. 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, no. 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, no. 13 (July 12, 2016): 4771-4780. Full Text
  - Lau, VW-H, 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): 12165-null. 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, no. 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, no. 3 (March 25, 2016): e1501438-null. Full Text Open Access Copy
  - Lejaeghere, K, Bihlmayer, G, Björkman, T, Blaha, P, Blügel, S, Blum, V, Caliste, D, Castelli, IE, Clark, SJ, Dal Corso, A, de Gironcoli, S, Deutsch, T, Dewhurst, JK, Di Marco, I, Draxl, C, Dułak, M, Eriksson, O, Flores-Livas, JA, Garrity, KF, Genovese, L, Giannozzi, P, Giantomassi, M, Goedecker, S, Gonze, X, Grånäs, O, Gross, EKU, Gulans, A, Gygi, F, Hamann, DR, Hasnip, PJ, Holzwarth, NAW, Iuşan, D, Jochym, DB, Jollet, F, Jones, D, Kresse, G, Koepernik, K, Küçükbenli, E, Kvashnin, YO, Locht, ILM, Lubeck, S, Marsman, M, Marzari, N, Nitzsche, U, Nordström, L, Ozaki, T, Paulatto, L, Pickard, CJ, Poelmans, W, Probert, MIJ, Refson, K, Richter, M, Rignanese, G-M, Saha, S, Scheffler, M, Schlipf, M, Schwarz, K, Sharma, S, Tavazza, F, Thunström, P, Tkatchenko, A, Torrent, M, Vanderbilt, D, van Setten, MJ, Van Speybroeck, V, Wills, JM, Yates, JR, Zhang, G-X, and Cottenier, S. "Reproducibility in density functional theory calculations of solids." Science (New York, N.Y.) 351, no. 6280 (March 2016): aad3000-null. Full Text
  - Ropo, M, Schneider, M, Baldauf, C, and Blum, V. "First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids." Scientific Data 3 (January 2016): 160009-null. Full Text
  - Supady, A, Blum, V, and Baldauf, C. "First-Principles Molecular Structure Search with a Genetic Algorithm." Journal of Chemical Information and Modeling 55, no. 11 (November 2, 2015): 2338-2348. Full Text
  - Pinheiro, M, Caldas, MJ, Rinke, P, Blum, V, and Scheffler, M. "Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/ approach." Physical Review B 92, no. 19 (November 2015). Full Text
  - Ihrig, AC, Wieferink, J, Zhang, IY, Ropo, M, Ren, X, Rinke, P, Scheffler, M, and Blum, V. "Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory." New Journal of Physics 17, no. 9 (September 1, 2015): 093020-093020. Full Text Open Access Copy
  - Levchenko, SV, Ren, X, Wieferink, J, Johanni, R, Rinke, P, Blum, V, and Scheffler, M. "Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework." Computer Physics Communications 192 (July 2015): 60-69. Full Text
  - Knuth, F, Carbogno, C, Atalla, V, Blum, V, and Scheffler, M. "All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals." Computer Physics Communications 190 (May 2015): 33-50. Full Text
  - Nemec, L, Lazarevic, F, Rinke, P, Scheffler, M, and Blum, V. "Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the reconstruction." Physical Review B 91, no. 16 (April 2015). Full Text
  - Sforzini, J, Nemec, L, Denig, T, Stadtmüller, B, Lee, T-L, Kumpf, C, Soubatch, S, Starke, U, Rinke, P, Blum, V, Bocquet, FC, and Tautz, FS. "Approaching truly freestanding graphene: the structure of hydrogen-intercalated graphene on 6H-SiC(0001)." Physical review letters 114, no. 10 (March 10, 2015): 106804-. Full Text
  - Schubert, F, Rossi, M, Baldauf, C, Pagel, K, Warnke, S, von Helden, G, Filsinger, F, Kupser, P, Meijer, G, Salwiczek, M, Koksch, B, Scheffler, M, and Blum, V. "Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT." Physical chemistry chemical physics : PCCP 17, no. 11 (March 2015): 7373-7385. Full Text
  - Schubert, F, Pagel, K, Rossi, M, Warnke, S, Salwiczek, M, Koksch, B, von Helden, G, Blum, V, Baldauf, C, and Scheffler, M. "Native like helices in a specially designed β peptide in the gas phase." Physical chemistry chemical physics : PCCP 17, no. 7 (February 2015): 5376-5385. Full Text
  - Lau, VW-H, Mesch, MB, Duppel, V, Blum, V, Senker, J, and Lotsch, BV. "Low-molecular-weight carbon nitrides for solar hydrogen evolution." Journal of the American Chemical Society 137, no. 3 (January 13, 2015): 1064-1072. Full Text
  - Rossi, M, Chutia, S, Scheffler, M, and Blum, V. "Validation challenge of density-functional theory for peptides-example of Ac-Phe-Ala5-LysH(+)." J Phys Chem A 118, no. 35 (September 4, 2014): 7349-7359. Full Text Link to Item
  - Berger, D, Logsdail, AJ, Oberhofer, H, Farrow, MR, Catlow, CRA, Sherwood, P, Sokol, AA, Blum, V, and Reuter, K. "Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework." The Journal of Chemical Physics 141, no. 2 (July 2014): 024105-null. Full Text
  - Schaefer, B, Pal, R, Khetrapal, NS, Amsler, M, Sadeghi, A, Blum, V, Zeng, XC, Goedecker, S, and Wang, L-S. "Isomerism and structural fluxionality in the Au26 and Au26(-) nanoclusters." Acs Nano 8, no. 7 (July 2014): 7413-7422. Full Text
  - Marek, A, Blum, V, Johanni, R, Havu, V, Lang, B, Auckenthaler, T, Heinecke, A, Bungartz, H-J, and Lederer, H. "The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science." Journal of Physics. Condensed Matter : an Institute of Physics Journal 26, no. 21 (May 2, 2014): 213201-null. (Review) Full Text
  - Schumann, T, Dubslaff, M, Oliveira, MH, Hanke, M, Fromm, F, Seyller, T, Nemec, L, Blum, V, Scheffler, M, Lopes, JMJ, and Riechert, H. "Structural investigation of nanocrystalline graphene grown on (6√3 × 6√3) R 30°-reconstructed SiC surfaces by molecular beam epitaxy." New Journal of Physics 15, no. 12 (December 1, 2013): 123034-123034. Full Text
  - Zhang, IY, Ren, X, Rinke, P, Blum, V, and Scheffler, M. "Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar." New Journal of Physics 15, no. 12 (December 1, 2013): 123033-123033. Full Text
  - Baldauf, C, Pagel, K, Warnke, S, Von Helden, G, Koksch, B, Blum, V, and Scheffler, M. "How cations change peptide structure." Chemistry - A European Journal 19, no. 34 (August 19, 2013): 11224-11234. Full Text
  - Nemec, L, Blum, V, Rinke, P, and Scheffler, M. "Thermodynamic equilibrium conditions of graphene films on SiC." Physical Review Letters 111 (August 6, 2013). (Academic Article, Letter) Full Text
  - Heine, N, Fagiani, MR, Rossi, M, Wende, T, Berden, G, Blum, V, and Asmis, KR. "Isomer-selective detection of hydrogen-bond vibrations in the protonated water hexamer." Journal of the American Chemical Society 135, no. 22 (June 2013): 8266-8273. Full Text
  - Rossi, M, Scheffler, M, and Blum, V. "Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length." The Journal of Physical Chemistry. B 117, no. 18 (May 2013): 5574-5584. Full Text
  - Chutia, S, Rossi, M, and Blum, V. "Water adsorption at two unsolvated peptides with a protonated lysine residue: from self-solvation to solvation." The Journal of Physical Chemistry. B 116, no. 51 (December 10, 2012): 14788-14804. Full Text
  - Ren, X, Rinke, P, Blum, V, Wieferink, J, Tkatchenko, A, Sanfilippo, A, Reuter, K, and Scheffler, M. "Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions." New Journal of Physics 14, no. 5 (May 1, 2012): 053020-053020. Full Text
  - Ren, X, Rinke, P, Blum, V, Wieferink, J, Tkatchenko, A, Sanfilippo, A, Reuter, K, and Scheffler, M. "Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions." New Journal of Physics 14, no. 5 (May 1, 2012): 053020-053020. Full Text
  - Rossi, M, Blum, V, and Scheffler, M. "Stabilization of peptide helices by length and vibrational free energies:$$ emph $$Ab initio$$ case study of polyalanine." Bulletin of the American Physical Society 57 (2012). (Academic Article)
  - Tkatchenko, A, Rossi, M, Blum, V, Ireta, J, and Scheffler, M. "Unraveling the stability of polypeptide helices: critical role of van der Waals interactions." Physical Review Letters 106, no. 11 (March 16, 2011): 118102-null. Full Text
  - Auckenthaler, T, Blum, V, Bungartz, H-J, Huckle, T, Johanni, R, Krämer, L, Lang, B, Lederer, H, and Willems, PR. "Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations." Parallel Computing 37 (2011): 783-794. (Academic Article)
  - Rossi, M, Blum, V, Kupser, P, von Helden, G, Bierau, F, Pagel, K, Meijer, G, and Scheffler, M. "Secondary structure of Ac-Ala $ _n $-LysH $\^+ $ polyalanine peptides ($ n $= 5, 10, 15) in vacuo: Helical or not?." Arxiv Preprint Arxiv:1005.1228 (2010). (Academic Article)
  - Havu, V, Blum, V, Havu, P, and Scheffler, M. "Efficient integration for all-electron electronic structure calculation using numeric basis functions." Journal of Computational Physics 228, no. 22 (December 2009): 8367-8379. Full Text
  - Blum, V, Gehrke, R, Hanke, F, Havu, P, Havu, V, Ren, X, Reuter, K, and Scheffler, M. "Ab initio molecular simulations with numeric atom-centered orbitals." Computer Physics Communications 180, no. 11 (November 2009): 2175-2196. Full Text
  - Barabash, SV, Chepulskii, RV, Blum, V, and Zunger, A. "First-principles determination of low-temperature order and ground states of Fe-Ni, Fe-Pd, and Fe-Pt." Physical Review B 80 (2009): 220201-220201. (Academic Article)
  - Blum, V, Gehrke, R, Hanke, F, Havu, P, Havu, V, Ren, X, Reuter, K, and Scheffler, M. "< i> Ab initio molecular simulations with numeric atom-centered orbitals." Computer Physics Communications 180 (2009): 2175-2196. (Academic Article)
  - Zhang, Y, Blum, V, and Reuter, K. "Accuracy of first-principles lateral interactions: Oxygen at Pd(100)." Physical Review B 75, no. 23 (June 2007). Full Text
  - Kostelník, P, Seriani, N, Kresse, G, Mikkelsen, A, Lundgren, E, Blum, V, Šikola, T, Varga, P, and Schmid, M. "The Pd (1 0 0) - (sqrt(5) × sqrt(5)) R 27 ° s(-) O surface oxide: A LEED, DFT and STM study." Surface Science 601, no. 6 (March 15, 2007): 1574-1581. Full Text
  - Kostelník, P, Seriani, N, Kresse, G, Mikkelsen, A, Lundgren, E, Blum, V, Šikola, T, Varga, P, and Schmid, M. "The Pd (100)-(root 5 x root 5)R27 degrees-O surface oxide: A LEED, DFT and STM study." Surface Science 601 (2007): 1574-1581. (Academic Article)
  - Barabash, SV, Blum, V, Mueller, S, and Zunger, A. "Prediction of unusual stable ordered structures of Au-Pd alloys via a first-principles cluster expansion." PHYSICAL REVIEW B 74, no. 3 (July 2006). Full Text Link to Item
  - Blum, V, Hart, GLW, Walorski, MJ, and Zunger, A. "Using genetic algorithms to map first-principles results to model Hamiltonians: Application to the generalized Ising model for alloys." Physical Review B 72, no. 16 (October 2005). Full Text
  - Blum, V, and Zunger, A. "Erratum: Publisher's Note: Prediction of ordered structures in the bcc binary systems of Mo, Nb, Ta, and W from first-principles search of approximately 3,000,000 possible configurations (Physical Review B (2005) 72 (020104))." Physical Review B - Condensed Matter and Materials Physics 72, no. 6 (August 1, 2005). Full Text
  - Hart, GLW, Blum, V, Walorski, MJ, and Zunger, A. "Evolutionary approach for determining first-principles hamiltonians." Nature Materials 4, no. 5 (May 2005): 391-394. Full Text
  - Hammer, L, Blum, V, Schmidt, C, Wieckhorst, O, Meier, W, Muller, S, and Heinz, K. "Role of Co antisite segregation in the CoAl(111) surface." PHYSICAL REVIEW B 71, no. 7 (February 2005). Full Text Link to Item
  - Blum, V, and Zunger, A. "Prediction of ordered structures in the bcc binary systems of Mo, Nb, Ta, and W from first-principles search of approximately 3,000,000 possible configurations." Physical Review B 72 (2005): 020104-020104. (Academic Article)
  - Blum, V, and Zunger, A. "Structural complexity in binary bcc ground states: The case of bcc Mo-Ta." Physical Review B - Condensed Matter and Materials Physics 69, no. 2 (2004): 201031-201034.
  - Blum, V, and Zunger, A. "Mixed-basis cluster expansion for thermodynamics of bcc alloys." Physical Review B 70 (2004): 155108-155108. (Academic Article)
  - Blum, V, and Zunger, A. "Structural complexity in binary bcc ground states: The case of bcc Mo-Ta." Physical Review B 69 (2004): 020103-020103. (Academic Article)
  - Blum, V, Schmidt, A, Meier, W, Hammer, L, and Heinz, K. "Competitive surface segregation of C, Al and S impurities in Fe(100)." JOURNAL OF PHYSICS-CONDENSED MATTER 15, no. 21 (June 4, 2003): 3517-3529. Full Text Link to Item
  - Blum, V, Hammer, L, Schmidt, C, Meier, W, Wieckhorst, O, Muller, S, and Heinz, K. "Segregation in strongly ordering compounds: A key role of constitutional defects." PHYSICAL REVIEW LETTERS 89, no. 26 (December 23, 2002). Full Text Link to Item
  - Hammer, L, Meier, W, Blum, V, and Heinz, K. "Equilibration processes in surfaces of the binary alloy Fe-Al." JOURNAL OF PHYSICS-CONDENSED MATTER 14, no. 16 (April 29, 2002): 4145-4164. Full Text Link to Item
  - Blum, V, Hammer, L, Heinz, K, Franchini, C, Redinger, J, Swamy, K, Deisl, C, and Bertel, E. "Structure of the -Br/Pt(110) surface." Physical Review B 65, no. 16 (April 2002). Full Text
  - Blum, V, Hammer, L, Heinz, K, Franchini, C, Redinger, J, Swamy, K, Deisl, C, and Bertel, E. "Structure of the c(2×2)-Br/Pt(110) surface." Physical Review B - Condensed Matter and Materials Physics 65, no. 16 (2002): 1654081-16540813.
  - Blum, V, Hammer, L, Meier, W, and Heinz, K. "Quantification of substitutional disorder and atomic vibrations by LEED - the role of parameter correlations." SURFACE SCIENCE 488, no. 1-2 (August 1, 2001): 219-232. Full Text Link to Item
  - Meier, W, Blum, V, Hammer, L, and Heinz, K. "Equilibration of stoichiometrically distorted Fe1-xAlx(100) surfaces." JOURNAL OF PHYSICS-CONDENSED MATTER 13, no. 9 (March 5, 2001): 1781-1791. Full Text Link to Item
  - Blum, V, Hammer, L, Meier, W, Heinz, K, Schmid, M, Lundgren, E, and Varga, P. "Segregation and ordering at Fe1−xAlx(100) surfaces – a model case for binary alloys." Surface Science 474, no. 1-3 (March 2001): 81-97. Full Text
  - Blum, V, and Heinz, K. "Fast LEED intensity calculations for surface crystallography using Tensor LEED." COMPUTER PHYSICS COMMUNICATIONS 134, no. 3 (March 1, 2001): 392-425. Full Text Link to Item
  - Walter, S, Blum, V, Hammer, I, Muller, S, Heinz, K, and Giesen, M. "The role of an energy-dependent inner potential in quantitative low-energy electron diffraction." SURFACE SCIENCE 458, no. 1-3 (June 20, 2000): 155-161. Full Text Link to Item
  - Blum, V, Rath, C, Muller, S, Hammer, L, Heinz, K, Garcia, JM, Ortega, JE, Prieto, JE, Hernan, OS, Gallego, JM, de Parga, ALV, and Miranda, R. "Fe thin-film growth on Au(100): A self-surfactant effect and its limitations." PHYSICAL REVIEW B 59, no. 24 (June 15, 1999): 15966-15974. Full Text Link to Item
  - Hammer, L, Graupner, H, Blum, V, Heinz, K, Ownby, GW, and Zehner, DM. "Segregation phenomena on surfaces of the ordered bimetallic alloy FeAl." SURFACE SCIENCE 412-13 (September 3, 1998): 69-81. Full Text Link to Item
  - Reuter, K, Vamvakas, JA, Saldin, DK, Blum, V, Ott, M, Wedler, H, Doll, R, and Heinz, K. "Extending holographic LEED to ordered small-unit-cell superstructures." PHYSICAL REVIEW B 58, no. 7 (August 15, 1998): 4102-4110. Full Text Link to Item
  - Blum, V, Rath, C, Castro, GR, Kottcke, M, Hammer, L, and Heinz, K. "Ordered and disordered rippling in the CoAl(110)-(1x1) surface." SURFACE REVIEW AND LETTERS 3, no. 3 (June 1996): 1409-1415. Full Text Link to Item
  - Blum, V, Rath, C, Castro, GR, Kottcke, M, Hammer, L, and Heinz, K. "Ordered and disordered rippling in the CoAl(110)-(1 × 1) surface." Surface Review and Letters 3, no. 3 (1996): 1409-1415.
  - Blum, V, Brugger, A, Nixon, AP, and Gallon, TE. "The Auger (autoionization) spectra excited by argon and neon ion bombardment of a magnesium surface." Journal of Physics: Condensed Matter 6 (1994): 9677-9677. (Academic Article)
  - Todorova, M, Lundgren, E, Blum, V, Mikkelsen, A, Gray, S, Gustafson, J, Borg, M, Rogal, J, Reuter, K, Andersen, JN, and Scheffler, M. "The Pd(100)-(SQRT(5) x SQRT(5) R27^o)-O surface oxide revisited." Surf. Sci. 541: 101-112. Full Text Link to Item
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- Specialist Editor "Condensed Matter Physics". Computer Physics Communications. 2016 2016

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