About Alexey Zayak

chemistryalexeyzayak

Biographical Facts

  • B.S. - Chelyabinsk State University, Russia
  • M.S. - Chelyabinsk State University, Russia
  • Ph.D. - University of Duisburg-Essen, Germany

Alexey Zayak

Department of Physics & Astronomy
Bowling Green State University
Bowling Green, OH 43403

Office: 171 Overman Hall
voice: 419-372-9937
email: azayak@bgsu.edu

Group Website

Research Interests:

The research in our group is focused on atomistic simulations within density functional theory (DFT). I make use of advanced electronic structure software like VASP, PWSCF, SIESTA and PARSEC for computing crystalline or molecular properties with the goal of understanding basic mechanisms in materials chemistry. Modern computational theory is remarkably versatile: in addition to the widely applicable DFT that provides accurate chemical properties in most cases, there are more advanced methods that extend boundaries of DFT for describing more complex phenomena like, for example, van der Waals interactions or electronic excitations.

    One of the most important aspects of my research is the ability to directly compare theory with experimental data. Raman spectroscopy, for example, utilizes interactions of light with atomic vibrations, providing unique ‚”fingerprints” of any chemical species. Theory provides insight into electronic properties underlying this technique. Using first-principles calculations, we can analyze spectral information to the point of probing not only a chemical species itself, but also its immediate chemical environment. The ability to understand nano-scale spectroscopy opens remarkable prospects for new discoveries.

chemistryzayakgroup

Graduate Students

Sajjad Afroosheh

Chris Pyles

Keshab Bayshal

Ashen Liyanage

48.   F. W. Hilty, A. K. Kuhlman, F. Pauly, and A. T, Zayak, “Raman Scattering from a Molecule-Semiconductor Interface Tuned by an Electric Field: Density Functional Theory Approach”, J. Phys. Chem. C, 119, 23113-23118 (2015) [Link]

47.    V. D. Buchelnikov, M. A. Zagrebin, V. V. Sokolovskiy, I. A. Taranenko, and A. T. Zayak, “Investigation of structural and magnetic properties of Heusler Fe2+xMn1-xAl alloys by first principles methods”, Phys. Status Solidi C, (2014)

46.    A. K. Kuhlman and A. T. Zayak, “Revealing Interaction of Organic Adsorbates with Semiconductor Surfaces Using Chemically Enhanced Raman”, J. Phys. Chem. Lett., 5 (2014) 964-968

45.    M. Grünwald, A.  Zayak, J. B. Neaton, P. L. Geissler, E. Rabani, “Transferable pair potentials for CdS and ZnS crystals”, J. Chem. Phys. 136 (2012) 234111

44.    A. T. Zayak, H. Choo, Y. S. Hu, D. J. Gargas, S. Cabrini, J. Bokor, P.J. Schuck, J. B. Neaton, “Harnessing Chemical Raman Enhancement for Understanding Organic Adsorbate Binding on Metal Surfaces”, J. Phys. Chem. Lett. 3 (2012)1357-1362

43.    A. T. Zayak, Y. S. Hu, H. Choo, J. Bokor, S. Cabrini, P. J. Schuck, J. B. Neaton, “Chemical Raman Enhancement of Organic Adsorbates on Metal Surfaces”, Phys. Rev. Lett. 106 (2011) 083003

42.    K. H. Khoo, A. T. Zayak, H. Kwak, and J. R. Chelikowsky, “First-principles study of confinement effects on the Raman spectra of Si nanocrystals”, Phys. Rev. Lett. 105  (2010)  115504

41.    M. E. Gruner, W. A. Adeagbo, A. T. Zayak, A. Hucht, P. Entel, “Lattice dynamics and structural stability of ordered Fe3Ni, Fe3Pd and Fe3Pt alloys”, Phys. Rev. B 81  (2010) 064109

40.    J. R. Chelikowsky, Y. Saad, T. L. Chan, M. L. Tiago, A. T. Zayak, Y.K. Zhou, “Pseudopotentials on Grids: Application to the Electronic, Optical, and Vibrational Properties of Silicon Nanocrystals”, J. Comp. Theor. Nanoscience 6 (2009) 1247 

39.    James R. Chelikowsky, Alexey T. Zayak, T.-L. Chan, Murilo L. Tiago,  Yunkai Zhou, and Yousef Saad, “Algorithms for the electronic and vibrational properties of nanocrystals”, J. Phys.: Cond. Matter 21 (2009) 064207

38.    Tzu-Liang Chan, Alexey T. Zayak, Gustavo M. Dalpian, and James R. Chelikowsky, “Role of Confinement on Diffusion Barriers in Semiconductor Nanocrystals”, Phys. Rev. Lett. 102 (2009) 025901

37.    A. T. Zayak, S. Beckman, M. L. Tiago, P. Entel, and James. R. Chelikowsky, “Switchable Ni-Mn-Ga Heusler clusters”, J. Appl. Phys. 104 (2008) 074307

36.    P. Entel, M.E. Gruner, G. Rollmann, A. Hucht, S. Sahoo, A.T. Zayak,  H.C. Herper, and A. Dannenberg, “First-principles investigations of multimetallic transition metal clusters”, Philosophical Magazine 88, 2725 (2008)

35.    A. T. Zayak, X. Huang, J. B. Neaton, and Karin M. Rabe, “Manipulating magnetic properties of SrRuO3 and CaRuO3 by epitaxial and uniaxial strains”, Phys. Rev. B 77, 214410 (2008)

34.    A. T. Zayak, Peter Entel, and James R. Chelikowsky, “Minority spin polarization and surface magnetic enhancement in Heusler clusters”, Phys. Rev. B 77, 212401 (2008)

33.    M. E. Gruner, W. A. Adeagbo, A. T. Zayak, A. Hucht, S. Bushmann and P. Entel, “Influence of magnetism on the structural stability of cubic L21 Ni2MnGa”, Eur. Phys. J, Special Topics 158, 193 (2008)

32.    Peter Entel, Markus E. Gruner, Alfred Hucht, Vasiliy D. Buchelnikov, Sanjeev K. Nayak, and Alexey T. Zayak, “Shape Memory Alloys: A Summary of Recent Achievements”, Material Science Forum 583, 21 (2008)

31.    V. D. Buchelnikov, S. V. Taskaev, M. A. Zagrebin, A. T. Zayak,  P. Entel, “The phase diagram of Ni-Mn-Ga alloys with account of crystal lattice modulation and external magnetic field”, Mater. Science and Engineering A 481-482, 218 (2008)

30.    P. Entel, M. E. Gruner, W. A. Adeagbo, A. T. Zayak, “Magnetic-field-induced changes in magnetic shape memory alloys”, Mater. Science and Engineering A 481-482, 258 (2008)

29.    V. D. Buchelnikov, S. V. Taskaev, M. A. Zagrebin, A. T. Zayak,  and T. Takagi, “Phase transitions in Ni-Mn-Ga alloys with the account of crystal lattice modulation”, J. Mag. Magn. Mater. 316, e591 (2007)

28.    P. Entel, M. E. Gruner, W. A. Adeagbo, C.-J. Ecklund, A. T. Zayak, H. Akai, and M. Acet, “Ab initio modeling of martensitic transformations (MT) in magnetic shape memory alloys”, J. Magn. Magn. Mater. 310, 2761 (2007)

27.    P. Entel, W. A. Adeagbo, A. T. Zayak, and M. E. Gruner, “Supercomputer based ab initio investigations of martensitically transforming alloys”, John von Neumann Institute for computing, Jülich, NIC series, Vol. 32, Edited by G. Münster, D. Wolf, and M. Kremer, (2006) pp. 159-166

26.    W. A. Adeagbo, A. Zayak, P. Entel, “First-principles study of lattice instabilities in ferromagnetic L12 Fe3Ni: direct force constants method versus linear response”, Phase Transitions 79, 853-861 (2006)

25.    A. T. Zayak, X. Huang, J. B. Neaton, and Karin M. Rabe, “Crystal structure, electronic and magnetic properties of SrRuO3 under epitaxial strain”, Phys. Rev. B 74, 094104 (2006)

24.    A. T. Zayak, W. A. Adeagbo, P. Entel, and K. M. Rabe, “e/a dependence of the lattice instability of cubic Heusler alloys”, Appl. Phys. Lett. 88, 111903 (2006)

23.    P. Entel, V. D. Buchelnikov, V. V. Khovailo, A. T. Zayak, W. A. Adeagbo, M. E. Gruner, H. C. Herper, and E. F. Wassermann, “Modeling the phase diagram of magnetic shape memory Heusler alloys”, J. Phys. D: Appl. Phys. 39, 865 (2006)

22.    A. Zayak, P. Entel, K. M. Rabe, W. A. Adeagbo, M. Acet, “Anomalous vibrational effects in non-magnetic and magnetic Heusler alloys”, Phys. Rev. B 72, 054113 (2005)

21.    A. T. Zayak and P. Entel, “A critical discussion of calculated modulated structures, Fermi surface nesting and phonon softening in magnetic shape memory alloys Ni2Mn(Ga,Ge,Al) and Co2Mn(Ga,Ge)”, J. Magn. Magn. Mater. 290-291, 874 (2005) 

20.    M. Walterfang, W. Keune, E. Schuster, A. T. Zayak, P. Entel, W. Sturhahn, T. S. Toellner, E. E. Alp, P. T. Jochym, and K. Parlinski, “Atomic vibrational density of states of crystalline beta-FeSi2 and amorphous FeSi2 thin films”, Phys. Rev. B 71, 035309 (2005) 

19.    W.A. Adeagbo, A. Zayak and P. Entel, “Ab-initio study of structure and dynamical properties of crystalline ice”, Phase Transitions 78, 179 (2005)

18.    T. Büsgen, J. Feydt, R. Haßdorf, S. Thienhaus, A. Zayak, P. Entel, M. Moske, “Ab initio calculations of the ferromagnetic shape memory alloy Ni-Mn-Al”, Phase Transitions 78, 267 (2005)

17.    A. T. Zayak, W. A. Adeagbo, P. Entel, V. D. Buchelnikov, “Crystal structures of Ni2MnGa from density functional calculations”, Phase Transitions 78 256 (2005)

16.    T. Büsgen, J. Feydt, R. Haßdorf, S. Thienhaus, M. Moske, M. Boese, A. Zayak and P. Entel, “Ab-initio study of the Heusler alloy Ni50MnXAl50-X and modulated martensitic structures”, Phys. Rev. B 70, 014111 (2004)

15.    A. T. Zayak and P. Entel, “Role of shuffles and atomic disorder in Ni-Mn-Ga”, Mater. Science and Engineering A 378, 419 (2004)

14.    J. Enkovaara, A. Ayuela, A. T. Zayak, P. Entel, L. Nordström, M. Dube, J. Jalkanen, J. Impola and R. M. Nieminen, “Magnetically driven shape memory alloys”, Mater. Science and Engineering A 378, 52 (2004).

13.    P. Entel, W. A. Adeagbo, M. Sugihara, G. Rollmann, A. T. Zayak, M. Kreth, and K. Kadau, “Molecular dynamics simulations in biology, chemistry and physics”, Springer series: Lecture Notes in Physics (LNP), Vol. 642: Computational Material Science, Edited by W. Hergert, Springer, Berlin (2004).

12.    A. T. Zayak, P. Entel, and V. D. Buchelnikov, “Dynamical properties of Ni2MnGa from density functional calculations”, Phase Transitions 77, 243 (2004).

11.    A. T. Zayak, P. Entel, J. Enkovaara, A. Ayuela, and R. M. Nieminen, “A first-principles investigation of phonon softenings and lattice instabilities in the shape-memory system Ni2MnGa”, Phys. Rev. B 68, 132402 (2003)

10.    A. T. Zayak, P. Entel, and J. Hafner, “A first-principles investigation of tetragonal and orthorhombic deformations in the ferromagnetic Heusler alloy Ni2MnGa”, J. Phys. IV (France) 112, 985 (2003).

9.    A. T. Zayak, P. Entel, J. Enkovaara, A. Ayuela, and R. M. Nieminen, “First-principles investigations of homogeneous lattice-distortive strain and shuffles in Ni2MnGa”, J. Phys.: Condens. Matter 15, 159 (2003).

8.    A. T. Zayak, V. D. Buchelnikov, and P. Entel, “A Ginzburg-Landau theory for Ni-Mn-Ga”, Phase Transitions 75, 243 (2002).

7.    V.D. Buchelnikov, A.T. Zayak, and P. Entel, “Magnetoelastic influence on structural phase transitions in cubic ferromagnets”, J. Magn. Magn. Mater. 242-245, 1457 (2002).

6.    V. D. Buchelnikov, A. N. Vasil'ev, A. T. Zayak, and P. Entel, “The influence of magnetoelastic interaction on structural phase transitions in cubic ferromagnets”, JETP 92, 1019 (2001).

5.    V. D. Buchelnikov, A.T. Zayak, A. N. Vasil'ev, D. L. Dalidovich, V. G. Shavrov, T. Takagi, and V. V. Khovailo, “Phase Transitions in Ferromagnetic alloys Ni2+XMn1-XGa with regard for the modulation order parameter”, JETP 92, 1010 (2001).

4.    V.G. Shavrov and V.D. Buchelnikov and A. T. Zayak, “Phase transitions in an Ni-Mn-Ga Alloy with Allowance for the Modulation Order Parameter”, Phys. Met. Metallogr. 84, 89 (2000).

3.    V. D. Buchelnikov, A. T. Zayak, A. N. Vasil'ev, and T. Takagi, “Phenomenological theory of structural and magnetic phase transitions in shape-memory Ni-Mn-Ga alloys”, Int. J. Appl. Electromagn. Mech. 12, 19 (2000).

2.    V. D. Buchelnikov, V. S. Romanov, and A. T. Zayak, “Structural phase transitions in cubic ferromagnets”, J. Magn. Magn. Mater. 203, 191 (1999).

1.    V. D. Buchelnikov, A. N. Vasil'ev, I. E. Dikshtein, A. T. Zayak, and V. S. Romanov, “Structural and magnetic phase transitions in ferromagnets with a shape-memory effect”, Phys. Met. Metallogr.  282, 85 (1998).

Updated: 04/22/2026 02:01PM