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New Mexico State University
Department of Physics
Boris Kiefer, Professor


  • Education and Professional Experience
  • Research: Computational Materials Science
    • Approaches: Density Functional Theory and Classical Potentials.
    • Two intro presentations to computational materials science and engineering.
      . Foundations (Day 1)
      . Foundations (Day 2)
    • Dimensionality: Clusters (0D), Wires (1D), Surface and Interfaces (2D), Bulk (3D).
    • Analyzed crystallographic database (~450,000 crystal structures) for van der Waals fragments (Spring 2020): Tally:
      1D-like: ~700 fragments.
      2D : ~1,800 fragments.
      3D : ~150 cluster bearing framework structures.
    • Electronic Structure and Magnetism.
    • Physical and Chemical Properties of Defects.
    • Topological Materials and Quantum Computing.
    • * Mahatara, S., and Kiefer, B., "Layer dependent magnetism and topology in monolayer and bilayers ReX3 (X = Br, I). Journal of Physics: Condensed Matter, DOI: 10.1088/1361-648X/ac1c2e (2021).

      * Mahatara, S., and Kiefer, B., "Does beta-PbO2 Harbor Topological States?", Journal of Physics: Condensed Matter, DOI: 10.1088/1361-648X/ab79fb (2020).

    • The Effect of Intercrystalline Water on Material Properties.
    • * Steciuk, G., Kiefer, B., Hornfeck, W., Kasatkin, A. V., and Plášil, J."Molybdenum Disorder in Hydrated Sedovite, Ideally U(MoO4)2, a Microporous Nanocrystalline Mineral Characterized by Three-Dimensional Electron Diffraction, Density-Functional-Theory Computations, and Complexity Analysis", Inorganic Chemistry, DOI: 10.1021/acs.inorgchem.1c01506 (2021).
      * Plasil, J., Ghazisaeed, S., Kiefer, B., and S. Philippo, "Hydrogen bonding in the crystal structure of phurcalite, Ca2[(UO2)3O2(PO4)2]·7H2O: Single-crystal X-ray study and Torque calculations", Acta Cryst. B76, DOI: 10.1107/S2052520620005739 (2020).
      * Ghazisaeed, S., Md, M., Nakotte, H., and Kiefer, B., "DFT predicted symmetry lowering from cubic to tetragonal in Nickel Hexacyanoferrate", Journal of Applied Crystallography, DOI: 10.1107/S1600576719016492 (2020).

  • Quantum Information Science and Engineering (QISE):
  • Emerging interests: Many-body-physics, many-body-models, tensor networks and quantum gate representations.

  • Research: Data Science
    • Materials Informatics/Analytics, Data Mining, and Materials Design.
    • * Marquez Chavez, J., and Kiefer, B., "MATCOR, a program for the cross validation of material properties between databases", Computational Materials Science. DOI: (2020). The program is available free of charge at

    Interested in studying Physics at New Mexico State University?
    Undergraduate Students:
    Physics and Engineering Physics Programs
    Graduate Students:
    Program Description
    Application: US Students
    Application: International Students
    For additional questions, contact:
    Graduate Advisory

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