Selected Publications
(See below for the list of all publications)
| Atomistic Origins of Guinier-Preston Zone Formation and Morphology in Al-Cu and Al-Ag Alloys from First Principles S. K. Nayak, C. Hung, R. J. Hebert, and S. P. Alpay, Scripta Materialia 162, 235 (2019). DOI: https://doi.org/10.1016/j.scriptamat.2018.11.031 |
| Polarization Rotation in Bi4Ti3O12 by Isovalent Doping at the Fluorite Sublattice K. Co, F. Sun, S. P. Alpay, and S. K. Nayak, Phys Rev. B. 99, 014101 (2019). DOI: https://doi.org/10.1103/PhysRevB.99.014101 |
| Insight into point defects and impurities in Titanium from first principles S. K. Nayak, C. J. Hung, V. Sharma, S. P. Alpay, A. M. Dongare, W. J. Brindley, R. J. Hebert, npj Comp. Mater. 4, 11 (2018). DOI: https://doi.org/10.1038/s41524-018-0068-9 |
| Soft Phonon Mode Dynamics and Phase Transitions in Aurivillius Type Structures D. Maurya, F. Sun, D. George, S. K. Nayak, A. Pramanick, M. G. Kang, H. C, Song, A. Charkhesht, S. P. Alpay, G. A. Khodaparast, N. Q. Vinh, and S. Priya, Phys. Rev. B 96, 134114 (2017). DOI: https://doi.org/10.1103/PhysRevB.96.134114 |
| Observation and Structure Determination of an Oxide Quasicrystal Approximant S. Förster, M. Trautmann, S. Roy, W. A. Adeagbo, E. M. Zollner, R. Hammer, F. O. Schumann, K. Meinel, S. K. Nayak, K. Mohseni, W. Hergert, H. L. Meyerheim, and W. Widdra, Phys. Rev. Lett. 117, 095501 (2016). DOI: https://doi.org/10.1103/PhysRevLett.117.095501 |
| Observations of two-dimensional monolayer zinc oxide T. Sahoo, S. K. Nayak, P. Chelliah, M. K.Rath, and B. Parida, Mater. Res. Bull. 75, 134 (2016). DOI: https://doi.org/10.1016/j.materresbull.2015.11.043 |
| Effect of hydrostatic pressure and uniaxial strain on the electronic structure of Pb1−xSnxTe M. Geilhufe, S. K. Nayak, S. Thomas, M. Däne, G. S. Tripathi, P. Entel, W. Hergert, A. Ernst, Phys. Rev. B 92, 235203 (2015). DOI: https://doi.org/10.1103/PhysRevB.92.235203 |
| Chromium point defects in hexagonal BaTiO3: A comparative study of first-principles calculations and experiments S. K. Nayak, H. T. Langhammer, W. A. Adeagbo, W. Hergert, T. Müller, and R. Böttcher, Phys. Rev. B 91, 155105 (2015). DOI: https://doi.org/10.1103/PhysRevB.91.155105 |
| Advances in methods to obtain and characterise room temperature magnetic ZnO I. Lorite, B. Straube, H. Ohldag, P. Kumar, M. Villafuerte, P. Esquinazi, C. E. Rodríguez Torres, S. Perez de Heluani, V. N. Antonov, L. V. Bekenov, A. Ernst, M. Hoffmann, S. K. Nayak, W. A. Adeagbo, G. Fischer, W. Hergert, Appl. Phys. Lett. 106, 082406 (2015). DOI: https://doi.org/10.1063/1.4913763 |
| Study of charged defects for substitutionally doped chromium in hexagonal barium titanate from first‐principles theory S. K. Nayak, W. A. Adeagbo, H. T. Langhammer, W. Hergert, T. Müller, R. Böttcher, Phys. Status Solidi RRL 8, 527 (2014). DOI: https://doi.org/10.1002/pssr.201409032 |
| First-principles study of uniaxial strained and bent ZnO wires W. A. Adeagbo, S. Thomas, S. K. Nayak, A. Ernst, W. Hergert, Phys. Rev. B 89, 195135 (2014). DOI: https://doi.org/10.1103/PhysRevB.89.195135 |
| Oxygen-vacancy-induced local ferromagnetism as a driving mechanism in enhancing the magnetic response of ferrites C. E. Rodríguez Torres, G. A. Pasquevich, P. Mendoza Zélis, F. Golmar, S. P. Heluani, S. K. Nayak, W. A. Adeagbo, W. Hergert, M. Hoffmann, A. Ernst, P. Esquinazi, and S. J. Stewart, Phys. Rev. B 89, 104411 (2014). DOI: https://doi.org/10.1103/PhysRevB.89.104411 |
| Anisotropic ferromagnetism in carbon-doped zinc oxide from first-principles studies S. K. Nayak, M. E. Gruner, S. Sakong, S. Sil, P. Kratzer, S. N. Behera, P. Entel, Physical Review B 86, 054441 (2012). DOI: https://doi.org/10.1103/PhysRevB.86.054441 |
| Monte Carlo simulations of diluted magnetic semiconductors using ab initio exchange parameters S. K. Nayak, M. Ogura, A. Hucht, H. Akai, and P. Entel, Journal of Physics: Condensed Matter 21, 064238 (2009). DOI: https://doi.org/10.1088/0953-8984/21/6/064238 |
| Ab initio simulations of diluted magnetic semiconductors: cobalt‐doped zinc oxide S. K. Nayak, M. Ogura, A. Hucht, S. Buschmann, H. Akai, and P. Entel, Physica Status Solidi (a) 205, 1839 (2008). DOI: https://doi.org/10.1002/pssa.200723637 |
All Publications
| Atomistic Origins of Guinier-Preston Zone Formation and Morphology in Al-Cu and Al-Ag Alloys from First Principles S. K. Nayak, C. Hung, R. J. Hebert, and S. P. Alpay, Scripta Materialia 162, 235 (2019). DOI: https://doi.org/10.1016/j.scriptamat.2018.11.031 |
| Polarization Rotation in Bi4Ti3O12 by Isovalent Doping at the Fluorite Sublattice K. Co, F. Sun, S. P. Alpay, and S. K. Nayak, Phys Rev. B. 99, 014101 (2019). DOI: https://doi.org/10.1103/PhysRevB.99.014101 |
| Insight into point defects and impurities in Titanium from first principles S. K. Nayak, C. J. Hung, V. Sharma, S. P. Alpay, A. M. Dongare, W. J. Brindley, R. J. Hebert, npj Comp. Mater. 4, 11 (2018). DOI: https://doi.org/10.1038/s41524-018-0068-9 |
| Soft Phonon Mode Dynamics and Phase Transitions in Aurivillius Type Structures D. Maurya, F. Sun, D. George, S. K. Nayak, A. Pramanick, M. G. Kang, H. C, Song, A. Charkhesht, S. P. Alpay, G. A. Khodaparast, N. Q. Vinh, and S. Priya, Phys. Rev. B 96, 134114 (2017). DOI: https://doi.org/10.1103/PhysRevB.96.134114 |
| Carrier induced local moment magnetization in p-type Sn1−xMnxTe S. S. Behera, P. Tripathi, S. K. Nayak, and G. S.Tripathi, J. Magn. Magn. Mater. 436, 61 (2017). DOI: https://doi.org/10.1016/j.jmmm.2017.04.025 |
| Observation and Structure Determination of an Oxide Quasicrystal Approximant S. Förster, M. Trautmann, S. Roy, W. A. Adeagbo, E. M. Zollner, R. Hammer, F. O. Schumann, K. Meinel, S. K. Nayak, K. Mohseni, W. Hergert, H. L. Meyerheim, and W. Widdra, Phys. Rev. Lett. 117, 095501 (2016). DOI: https://doi.org/10.1103/PhysRevLett.117.095501 |
| Observations of two-dimensional monolayer zinc oxide T. Sahoo, S. K. Nayak, P. Chelliah, M. K.Rath, and B. Parida, Mater. Res. Bull. 75, 134 (2016). DOI: https://doi.org/10.1016/j.materresbull.2015.11.043 |
| Effect of hydrostatic pressure and uniaxial strain on the electronic structure of Pb1−xSnxTe M. Geilhufe, S. K. Nayak, S. Thomas, M. Däne, G. S. Tripathi, P. Entel, W. Hergert, A. Ernst, Phys. Rev. B 92, 235203 (2015). DOI: https://doi.org/10.1103/PhysRevB.92.235203 |
| Study of the negative magneto-resistance of single proton-implanted lithium-doped ZnO microwires I. Lorite, C. Zandalazini, P. Esquinazi, D. Spemann, S. Friedländer1, A Pöppl, T. Michalsky, M. Grundmann, J. Vogt, J Meijer, S. P. Heluani, H. Ohldag, W. A. Adeagbo, S. K. Nayak, W. Hergert, A. Ernst and M. Hoffmann, J. Phys.: Condens. Matter 27, 256003 (2015). DOI: https://doi.org/10.1088/0953-8984/27/25/256002 |
| Chromium point defects in hexagonal BaTiO3: A comparative study of first-principles calculations and experiments S. K. Nayak, H. T. Langhammer, W. A. Adeagbo, W. Hergert, T. Müller, and R. Böttcher, Phys. Rev. B 91, 155105 (2015). DOI: https://doi.org/10.1103/PhysRevB.91.155105 |
| Advances in methods to obtain and characterise room temperature magnetic ZnO I. Lorite, B. Straube, H. Ohldag, P. Kumar, M. Villafuerte, P. Esquinazi, C. E. Rodríguez Torres, S. Perez de Heluani, V. N. Antonov, L. V. Bekenov, A. Ernst, M. Hoffmann, S. K. Nayak, W. A. Adeagbo, G. Fischer, W. Hergert, Appl. Phys. Lett. 106, 082406 (2015). DOI: https://doi.org/10.1063/1.4913763 |
| Study of charged defects for substitutionally doped chromium in hexagonal barium titanate from first‐principles theory S. K. Nayak, W. A. Adeagbo, H. T. Langhammer, W. Hergert, T. Müller, R. Böttcher, Phys. Status Solidi RRL 8, 527 (2014). DOI: https://doi.org/10.1002/pssr.201409032 |
| First-principles study of uniaxial strained and bent ZnO wires W. A. Adeagbo, S. Thomas, S. K. Nayak, A. Ernst, W. Hergert, Phys. Rev. B 89, 195135 (2014). DOI: https://doi.org/10.1103/PhysRevB.89.195135 |
| Oxygen-vacancy-induced local ferromagnetism as a driving mechanism in enhancing the magnetic response of ferrites C. E. Rodríguez Torres, G. A. Pasquevich, P. Mendoza Zélis, F. Golmar, S. P. Heluani, S. K. Nayak, W. A. Adeagbo, W. Hergert, M. Hoffmann, A. Ernst, P. Esquinazi, and S. J. Stewart, Phys. Rev. B 89, 104411 (2014). DOI: https://doi.org/10.1103/PhysRevB.89.104411 |
| Electronic conduction through quantum dots undergoing Jahn–Teller transition S. M. Bose, D. Ndengeyintwali, S. N. Behera, S. K. Nayak, and P. Entel, Physica B 434, 129 (2014). DOI: https://doi.org/10.1016/j.physb.2013.11.011 |
| Carbon doped ZnO: Synthesis, characterization and interpretation D. K. Mishra, J. Mohapatra, M. K. Sharma, R. Chattarjee, S. K. Singh, S. Varma, S. N. Behera, S. K. Nayak, and P.Entel, Journal of Magnetism and Magnetic Materials 329, 146 (2013). DOI: https://doi.org/10.1016/j.jmmm.2012.09.058 |
| Incorporation of nitrogen in Co: ZnO studied by x-ray absorption spectroscopy and x-ray linear dichroism D. Schauries, V. Ney, S. K. Nayak, P. Entel, A. A. Guda, A. V. Soldatov, F. Wilhelm, A. Rogalev, K. Kummer, F. Yakhou, and A. Ney , Physical Review B 87, 125206 (2013). DOI: https://doi.org/10.1103/PhysRevB.87.125206 |
| Theory of \(\vec{k}~\cdot~\vec{\pi}~+~U\)formalism for diluted magnetic semiconductors: Application to p-type Sn1-xGdxTe G. S. Tripathi, K. Dash, S. N. Behera, S. K. Nayak, and P. Entel, Journal of Applied Physics 113, 103902 (2013). DOI: https://doi.org/10.1063/1.4793788 |
| Anisotropic ferromagnetism in carbon-doped zinc oxide from first-principles studies S. K. Nayak, M. E. Gruner, S. Sakong, S. Sil, P. Kratzer, S. N. Behera, P. Entel, Physical Review B 86, 054441 (2012). DOI: https://doi.org/10.1103/PhysRevB.86.054441 |
| Absence of ferromagnetic interaction in Co-Co nearest neighbor impurity pairs in ZnO: An analysis from GGA+U studies S. K. Nayak, A. Ney, and M. E. Gruner G. S. Tripathi, S. N. Behera, and P. Entel, AIP Conference Proceedings 1461, 261 (2012). DOI: https://doi.org/10.1063/1.4736900 |
| Diluted magnetic tin telluride: Study by an extended \(k~\cdot~\pi\)method G. S. Tripathi, K. Dash, S. K. Nayak, S. N. Behera, and P. Entel, AIP Conference Proceedings 1461, 64 (2012). DOI: https://doi.org/10.1063/1.4736900 |
| Fundamental aspects of magnetic shape memory alloys: Insights from ab initio and Monte Carlo studies P. Entel, M. E. Gruner, A. Dannenberg, M. Siewert, S. K. Nayak, H. C. Herper, and V. Buchelnikov, Materials Science Forum 635, 3 (2010). DOI: https://doi.org/10.4028/www.scientific.net/MSF.635.3 |
| Monte Carlo simulations of diluted magnetic semiconductors using ab initio exchange parameters S. K. Nayak, M. Ogura, A. Hucht, H. Akai, and P. Entel, Journal of Physics: Condensed Matter 21, 064238 (2009). DOI: https://doi.org/10.1088/0953-8984/21/6/064238 |
| Monte Carlo study of the influence of antiferromagnetic exchange interactions on the phase transitions of ferromagnetic Ni-Mn-X alloys (X = In, Sn, Sb) V. D. Buchelnikov, P. Entel, S. V. Taskaev, V. V. Sokolovskiy, A. Hucht, M. Ogura, H. Akai, M. E. Gruner, and S. K. Nayak, Physical Review B 78, 184427 (2008). DOI: https://doi.org/10.1103/PhysRevB.78.184427 |
| Simulating structure, magnetism and electronic properties of monoatomic, binary and ternary transition metal nanoclusters P. Entel, M. E. Gruner, A. Hucht, R. Meyer, G. Rollmann, S. Sahoo, and S. K. Nayak, AIP Conference Proceedings 1063, 3 (2008). DOI: https://doi.org/10.1063/1.3027185 |
| Shape memory alloys: A summary of recent achievements P. Entel, V. Buchelnikov, M. E. Gruner, A. Hucht, V. V. Khovailo, S. K. Nayak, A. T. Zayak, Materials Science Forum 583, 21 (2008). DOI: https://doi.org/10.4028/www.scientific.net/MSF.583.21 |
| Ab initio simulations of diluted magnetic semiconductors: cobalt‐doped zinc oxide S. K. Nayak, M. Ogura, A. Hucht, S. Buschmann, H. Akai, and P. Entel, Physica Status Solidi (a) 205, 1839 (2008). DOI: https://doi.org/10.1002/pssa.200723637 |
PhD Dissertation
A Treatise on First-principles Studies of ZnO as Diluted Magnetic Semiconductor
Faculty of Physics
University of Duisburg-Essen
Germany