Dr. Hiroyuki Takenaka

Dr. Hiroyuki Takenaka

Assistant Project Scientist
Assistant Project Scientist, Department of Chemistry and Biochemistry, University of California - Santa Cruz

Professional Experience

Postdoc at University of Nebraska-Lincoln
Postdoc at Carnegie Institution for Science
2008-2009, 2011-2015
Postdoc at University of Pennsylvania
Postdoc at Oak Ridge National Laboratory


PhD, Mechanical Engineering, School of Science and Engineering, Meiji University

Research Interests

Theoretical material science and condensed matter physics for predictions and elucidations of spin lifetime and optomagnetic effect in 2D systems using the first-principles methods.


H. Takenaka*, S. Sandfoefner, A. A. Kovalev, and E. Y. Tsymbal, “Magnetoelectric control of topological phases in graphene”, Physical Review B 100, 125126 (2019), Editors’ suggestion. *Co-corresponding author

J. Kim, H. Takenaka*, Y. Qi, A.R. Damondaran, A. Fernandez, R. Gao, S. Pandya, M. R. McCarter, A. M. Rappe, and L. W. Martin, “Strain evolution of structure and properties in relaxor ferroelectric thin films”, Advanced Materials 31, 1901060 (2019). *Co-first author

H. Takenaka, I. Grinberg, and A. M. Rappe, “Seeing the forest and the trees”, Nature Materials 17, 657 (2018).

H. Tan, H. Takenaka, C. Xu, W. Duan, I. Grinberg, and A. M. Rappe, “First principle studies of the local structures and relaxor behavior of 0.75PMN-0.25PT derived ferroelectric perovskite solid solutions”, Physical Review B 97, 174101 (2018)

H. Takenaka*, I. Grinberg, S. Liu, and A. M. Rappe, “Slush-like Polar Structures in Single Crystal Relaxors”, Nature 546, 391 (2017). *Co-corresponding author

S. Liu, F. Zheng, N.Z. Koocher, H. Takenaka, F. Wang, and A. M. Rappe, “Ferroelectric Domain Wall Induced Band Gap Reduction and Charge Separation in Organometal Halide Perovskites”, Journal of Physical Chemistry Letters 6, 693 (2015).

F. Zheng, H. Takenaka, F. Wang, N.Z. Koocher, and A. M. Rappe, “First-principles calculations of the bulk photovoltaic effect in CH3NH3PbI3 and CH3NH3PbI3-xClx”,  Journal of Physical Chemical Letters 6, 31 (2014).

J. A. Brehm, H. Takenaka, C.-W. Lee, I. Grinberg, J. W. Bennett, M. Rutenberg Schoenberg, and A. M. Rappe, “Density Functional Theory Study of Hypothetical PbTiO3-Based Oxysulfides”, Physical Review B 89, 195304 (2014).

H. Takenaka, I. Grinberg, Y.-H. Shin, and A. M. Rappe, “Computational Studies For Lead-based Relaxor ferroelectrics”, Ferroelectrics 469, 1-13 (2014).

S. Liu, I. Grinberg, H. Takenaka, and A. M. Rappe, “Reinterpretation of the bond-valence model with bond-order formalism: An improved bond-valence-based interatomic potential for PbTiO3”, Physical Review B 88, 104102 (2013).

H. Takenaka, I. Grinberg, and A. M. Rappe, “Anisotropic Local Correlation and Dynamics in a Relaxor Ferroelectric”, Physical Review Letters 110, 147602(2013).

I. Grinberg, H. Takenaka, Y.-H. Shin, and A. M. Rappe, “PREDICTION OF DIELECTRIC DISPERSION FOR LEAD BASED PEROVSKITES AND STUDY OF LOCAL DIELECTRIC RESPONSE IN 0.75Pb(Mg1/3Nb2/3)O3-0.25PbTiO3”, Journal of Advanced Dielectrics 2, 1241009 (2012).

G.Y. Gou, J. W. Bennett, H. Takenaka, and A. M. Rappe, “Post density functional theoretical studies of highly polar semiconductive Pb(Ti1-xNix)O3-x solid solutions : Effects of cation arrangement on band gap”, Physical Review B 83, 205115 (2011).

M.H. Du, H. Takenaka, and D.J. Singh, “Native defects and oxygen and hydrogen-related defect complexes in CdTe: Density functional calculations”, Journal of Applied Physics 104, 093521 (2008).

H. Takenaka and D. J. Singh, “Positron potential and wave function in LaFeAsO”, Physical Review B 78, 052053 (2008).

H. Takenaka and D. J. Singh, “Full potential all electron positron lifetime calculations: Assessment of local enhancement factors”, Physical Review B 77, 155132 (2008).

H. Takenaka and K. Tsumuraya, “Guest Atom Displacements in Silicon Cluster Na2@Si50H44”, Materials Transactions 47, 63-66 (2006).

K. Tsumuraya, T. Nagano, H. Eguchi, and H. Takenaka, “Optimized structures of Si28 and Ba@Si28 clusters : Ab initio study”, International Journal of Quantum Chemistry 91, 328-332 (2003).

K. Tsumuraya, T. Nagano, H. Eguchi, and H. Takenaka, “Exoheral Bonding Nature of Si Atom on the Ba@Si28 Cluster: Ab initio Study”, Materials Transactions 43, 704-707 (2002).


Special researcher trainee fellowship (Meiji University)
Meiji University Special Scholarship (Full tuition covered)

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