Mikko Hakala
Doc., D.Sc. (Tech.)

University lecturer

Division of Materials Physics
Department of Physics
P.O.Box 64
00014 University of Helsinki

Research group HELIXS and → my page

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  • Etsitkö kanditutkielma-aiheita ja ohjaajia? Klikkaa tästä ja ota yhteyttä.
  • Haluatko tehdä syventävien laboratoriotöitä? Klikkaa, ota yhteyttä ryhmäämme.
  • Toimin HOPS-ohjaajana syksyllä 2015 aloittaville fysiikan opiskelijoille. Tipauta minulle sähköpostia jo ennakolta jos haluat esittäytyä.
  • Oletko kiinnostunut Materiaali- ja nanofysiikan erikoistumislinjasta? / Interested in the Materials and Nanophysics M.Sc. specialization line in Physics ? Click here !
  • Courses I lecture in Autumn 2015: Materials Physics I, 5 ECTS cr. (Period I), Solid State Physics II, 5 ECTS cr. (Period II)
  • Our research group obtained a CSC Grand Challenge project on advanced photovoltaic materials.

1. RESEARCH INTERESTS (see more here)

  • Structure and properties of 3rd generation photovoltaic materials: perovskites, CIGS absorbers (intermediate band materials), dye-sensitized solar cells
  • Structural, dynamical and spectroscopic properties of molecular and solid state systems by computer simulations
  • Development of ab initio and DFT methods for modeling inelastic x-ray scattering
  • Materials research combining synchrotron x-rays (mainly ESRF; SPring-8, APS) and simulations.

     A Publications (pdf, Web of Science)
     B Presentations (link)
     C Popularization of research
       - Archimedes 1/2012, s. 14: Molekyylitason rakennetutkimusta röntgenmenetelmin, M. Hakala (1/2012)
       - Striving for the best possible accuracy in models, M. Hakala and J. Lehtola, interview, CSC News (1/2011)
       - Kohti mahdollisimman tarkkoja malleja, M. Hakala and J. Lehtola, haastattelu, CSC News (1/2011)
       - Nestemäisten lineaaristen alkoholien rakenneanalyysi, M. Hakala and J. Lehtola, CSC ajankohtaista (17.05.2010)
       - Uutta tietoa veden lämpöominaisuuksista röntgensironnalla, M. Hakala and K. Nygård, CSC News (1/2008) and STT Press release (2007)
       - Synkrotronisäteily paljastaa aineen rakenteen, K. Hämäläinen and M. Hakala, Radio inteview in Finnish, YLE-radiaattori (2006)
    What is materials research using synchrotron x-rays? See ESRF in brief (YouTube).

  • Prediction of new molecular species and crystalline materials by DFT calculations 2006-2011 (CMS CoE of Acad.Finland)
  • Simulations for secondary electron emission from surfaces 2001-2002 (CEA)
  • Electronic and structural properties of atomic-scale defects in solids 1995-2001 (HUT)
  • Computation modeling for positron spectroscopy 1995-2001 (HUT)


Pedagogical activities
  • Problem-based learning, 2-3 ECTS cr (course ongoing)
  • Yliopistopedagogiikka / University Pedagogy, 10 ECTS cr (2011)
  • Curated topic in Scoop.it!

Teaching at Department of Physics

Other teaching


  • Post-doc level: supervision of 2 projects (started 2012, 2013)
  • PhD level: supervision of 3 theses (Finished: 2014, 2013, Ongoing: J. Koskelo)
  • MSc level: supervision of 5 theses: 2006 (as co-supervisor), 2008, 2009, 2012, 2014 (ongoing)
  • Supervision of summer students (typically 1/year), course assignments, BSc theses
  • HOPS instructor for BSc level, starting years 2012 and 2015.
  • Tutoring MSc level students in the Materials and Nanophysics specialization line.


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  • CMS, Centre of Excellence in Computational Molecular Science (Academy of Finland) 2006-2011
  • FSRUO, Finnish Synchrotron Radiation Users' Organization
  • MoMoNano, Modeling Molecules and Nanosystems, Master's programme in computational molecular science, 120 ECTS cr
  • NGSMP, National Graduate School in Materials Physics
  • ETSF, European Theoretical Spectroscopy Facility
  • COST Actions (forthcoming)
  • ESRF and SPring8 synchrotron radiation facilities. Beamlines: ID15, ID16, BL08W
  • European XFEL in Hamburg. Upcoming free electron laser research facility in the x-ray regime.
  • The Finnish Physical Society
  • LASTU, The Computational Science Research Programme of Academy of Finland
  • Psi-k Network

4.1. Other useful links



Updates on this list may be slow. Please see also here or here.


Experimental and computational study of crystalline formic acid composed of the higher-energy conformer
by Hakala, Marushkevich, Khriachtchev, Hämäläinen and Räsänen, J. Chem. Phys. 134, 054506 (2011)

Amorphous defect clusters of pure Si and type inversion in Si detectors
by Holmström, Nordlund and Hakala, Phys. Rev. B 82, 104111 (2010)

Comparison of chain versus sheet crystal structures for the cyanides MCN (M=Cu-Au) and dicarbides MC2 (M=Be-Ba,Zn-Hg
by Zaleski-Ejgierd, Hakala and Pyyykkö, Phys. Rev. B 76, 094104 (2007)


Microscopic structure of water at elevated pressures and temperatures, Proceedings of the National Academy of Sciences of the United States of America (2013)

Contraction of completeness-optimized basis sets: Application to ground-state electron momentum densities, S. Lehtola, P. Manninen, M. Hakala and K. Hämäläinen, accepted for publication in Journal of Chemical Physics (2013)

Completeness-optimized basis sets: Application to ground-state electron momentum densities, J. Lehtola, P. Manninen, M. Hakala and K. Hämäläinen, J. Chem. Phys. 137, 104105 (2012)

  • ERKALE (erkale.googlecode.com) A Flexible Program Package for X-ray Properties of Atoms and Molecules

  • J. Lehtola et al., "ERKALE - A Flexible Program Package for X-ray Properties of Atoms and Molecules", J. Comp. Chem., DOI: 10.1002/jcc.22987.

    Measurement of two solvation regimes in water-ethanol mixtures using x-ray Compton scattering
    by Juurinen, Nakahara, Ando, Nishiumi, Seta, Yoshida, Morinaga, Itou, Ninomiya, Salonen, Nordlund, Hämäläinen and Hakala,
    Phys. Rev. Lett. 107, 197401 (2011)

    Reexamining the Lyman-Birge-Hopfield band of N2
    by Bradley, Sakko, Seidler, Rubio, Hakala, Hämäläinen, Cooper, Hitchcock, Schlimmer and Nagle,
    Phys. Rev. A 84, 022510 (2011)

    Inelastic X-ray scattering and vibrational effects at the K-edges of gaseous N2, N2O, and CO2
    by Sakko, Galambosi, Inkinen, Pylkkänen, Hakala, Huotari and Hämäläinen,
    Phys. Chem. Chem. Phys. 13, 11678 (2011)

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    Calculation of isotropic Compton profiles with Gaussian basis sets
    by Lehtola, Hakala, Vaara and Hämäläinen, Phys. Chem. Chem. Phys. 13, 5630-5641 (2011)
    See also news at CSC (1/2011) (English version here)

    Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules
    by Sakko, Rubio, Hakala and Hämäläinen, J. Chem. Phys. 133, 174111 (2010)

    Universal Signature of Hydrogen Bonding in the Oxygen K-edge Spectrum of Alcohols
    by Pylkkänen, Lehtola, Hakala et al., J. Phys. Chem. B, 114 (41), pp 13076-13083 (2010)

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    ©2010 American Chemical Society

    Structure of Liquid Linear Alcohols, J. Lehtola, M. Hakala and K. Hämäläinen, J. Phys. Chem. B 114, 6426-6436 (2010)
    See also news at CSC

    Charge localization in alcohol isomers studied by Compton scattering, M. Hakala, K. Nygård, J. Vaara, M. Itou, Y. Sakurai, and K. Hämäläinen, J. Chem. Phys. 130, 034506 (2009)

    Density functional study of x-ray Raman scattering from aromatic hydrocarbons and polyfluorene,
    by A. Sakko, M. Hakala, J. A. Soininen, and K. Hämäläinen, Phys. Rev. B 76, 205115 (2007)


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    ©Royal Society of Chemistry

    Development of a ReaxFF description for gold, T. T. Järvi, A. Kuronen, M. Hakala, K. Nordlund, A. C. T. van Duin, W. A. Goddard III, and T. Jacob, Eur. Phys. J. B 66 (1), 75-79 (2008)

    Golden glue, Chemical Science, Issue 6 (2007)

    Gold as intermolecular glue: a theoretical study of nanostrips based on quinoline-type monomers, Pekka Pyykkö, Mikko O. Hakala and Patryk Zaleski-Ejgierd, Phys. Chem. Chem. Phys. 9, 3025 (2007)

    Gold as intermolecular glue: a predicted planar triaurotriazine, C3Au3N3, isomer of gold cyanide, Mikko O. Hakala and Pekka Pyykkö, Chem. Commun., 2006, 2890 - 2892


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    Temperature Dependence of the Near-Edge Spectrum of Water
    by Tuomas Pylkkänen, Arto Sakko, Mikko Hakala, Keijo Hämäläinen, Giulio Monaco, and Simo Huotari
    J. Phys. Chem. B 115, 14544 (2011)

    Nuclear Magnetic Resonance Parameters in Water Dimer by Pennanen, Lantto, Hakala and Vaara, Theoretical Chemistry Accounts (2010)

    Role of Non-Hydrogen-Bonded Molecules in the Oxygen K-Edge Spectrum of Ice, T. Pylkkänen, V. M. Giordano, J.-C. Chervin, A. Sakko, M. Hakala, J. A. Soininen, K. Hämäläinen, G. Monaco, and S. Huotari, J. Phys. Chem. B 114, 3804-3808 (2010)

    Configurational Energetics in Ice Ih Probed by Compton Scattering, K. Nygård, M. Hakala, S. Manninen, M. Itou, Y. Sakurai, and K. Hämäläinen, Phys. Rev. Lett. 99, 197401 (2007)
    - press release (Finnish)
    - press release (Japanese)

    Isotope quantum effects in the electron momentum density of water, K. Nygard, M. Hakala, T. Pylkkanen, S. Manninen, T. Buslaps, M. Itou, A. Andrejczuk, Y. Sakurai, M. Odelius, and K. Hämäläinen, J. Chem. Phys. 126, 154508 (2007)

    Compton scattering study of water versus ice Ih: Intra- and intermolecular structure, K. Nygard, M. Hakala, S. Manninen, A. Andrejczuk, M. Itou, Y. Sakurai, S. Manninen, L. G. M. Pettersson, and K. Hämäläinen, Phys. Rev. E 74, 031503 (2006)

    Correlation of hydrogen bond lengths and angles in liquid water based on Compton scattering, M. Hakala, K. Nygard, S. Manninen, S. Huotari, T. Buslaps, A. Nilsson, L. G. M. Pettersson, and K. Hämäläinen, J. Chem. Phys. 125, 084504 (2006)

    Intra- and intermolecular effects in the Compton profile of water, M. Hakala, K. Nygard, S. Manninen, L. G. M. Pettersson, and K. Hämäläinen, Phys. Rev. B 73, 035432 (2006)

    Compton profiles for water and mixed water-neon clusters: A measure of coordination, M. Hakala, S. Huotari, K. Hämäläinen, S. Manninen, Ph. Wernet, A. Nilsson, and L. G. M. Pettersson, Phys. Rev. B 70, 125413 (2004)


    Anomalous Energetics in Tetrahydrofuran Clathrate Hydrate Revealed by X-ray Compton Scattering by Lehmkühler, Sakko, Sternemann, Hakala et al., J. Phys. Chem. Lett. (2010)

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    Univ. Helsinki, Univ. Dortmund

    Electronic structure of methane hydrate studied by Compton scattering, C. Sternemann, S. Huotari, M. Hakala, M. Paulus, M. Volmer, C. Gutt, T. Buslaps, N. Hiraoka, D. D. Klug, K. Hämäläinen, M. Tolan, and J. S. Tse, Phys. Rev. B 73, 195104 (2006)

    Ion hydration studied by x-ray Compton scattering, K. Nygard, M. Hakala, S. Manninen, K. Hämäläinen, M. Itou, A. Andrejczuk, and Y. Sakurai, Phys. Rev. B 73, 024208 (2006)


    Native defects and self-diffusion in GaSb, M. Hakala, M. J. Puska, and R. M. Nieminen, J. Appl. Phys. 91, 4988 (2002)

    First-principles calculations of interstitial boron in silicon, M. Hakala, M. J. Puska, and R. M. Nieminen, Phys. Rev. B 61, 8155 (2000)

    Momentum distributions of electron-positron pairs annihilating at vacancy clusters in Si, M. Hakala, M. J. Puska, and R. M. Nieminen, Phys. Rev. B 57, 7621 (1998)

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