Theoretical and Computational Materials Physics Group

Laboratory for Materials and Structures

Institute of Innovative Research, WRHI, Tokyo Institute of Technology

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Publications in Journals

33. Lithium Ion Conduction in a Cation-Deficient Quadruple Perovskite LiCuTa3O9 Epitaxial Thin Film: Theoretical and Experimental Investigations

Kotaro Ohashi, Kei Shigematsu, Hena Das, Kazumasa Yamamoto, Hirofumi Tsukasaki, Shigeo Mori, and Masaki Azuma

Chem. Mater. //doi.org/10.1021/acs.chemmater.0c03635 (2020)


32. Site-specific spectroscopic measurement of spin and charge in (LuFeO3)m/(LuFe2O4)1 multiferroic superlattices

Shiyu Fan, Hena Das, Alejandro RĂ©bola, Kevin A. Smith, Julia Mundy, Charles Brooks, Megan E. Holtz, David A. Muller, Craig J. Fennie, Ramamoorthy Ramesh, Darrell G. Schlom, Stephen McGill and Janice L. Musfeldt

Nature Communications 11, Article number: 5582 (2020)


31. Quantum transport evidence of Weyl fermions in an epitaxial ferromagnetic oxide

Kosuke Takiguchi, Yuki K. Wakabayashi, Hiroshi Irie, Yoshiharu Krockenberger, Takuma Otsuka, Hiroshi Sawada, Sergey A. Nikolaev, Hena Das, Masaaki Tanaka, Yoshitaka Taniyasu and Hideki Yamamoto

Nature Communications 11, Article number: 4969 (2020)


30. Stabilized Charge, Spin, and Orbital Ordering by the 6s2 Lone Pair in Bi0.5Pb0.5MnO3

Shogo Wakazaki, Takumi Nishikubo, Yuki Sakai, Kei Shigematsu, Hena Das, Depei Zhang, Qiang Zhang, Masaaki Matsuda and Masaki Azuma

Inorg. Chem., 2020, 59, 18, 13390-13397 (2020)


29. Strain Manipulation of Magnetic Anisotropy in Room-Temperature Ferrimagnetic Quadruple Perovskite CeCu3Mn4O12

Kei Shigematsu, Keisuke Shimizu, Kazumasa Yamamoto, Takumi Nishikubo, Yuki Sakai, Sergey A. Nikolaev, Hena Das, and Masaki Azuma

ACS Appl. Electron. Mater., 1, 12, 2514-2521 (2019)


28. Polar-Nonpolar Phase Transition Accompanied by Negative Thermal Expansion in Perovskite-Type Bi1-xPbxNiO3

Yuki Sakai, Takumi Nishikubo, Takahiro Ogata, Hayato Ishizaki, Takashi Imai, Masaichiro Mizumaki, Takashi Mizokawa Akihiko Machid, Tetsu Watanuk, Keisuke Yokoyama, Yoichi Okimoto, Shin-ya Koshihara, Hena Das, and Masaki Azuma

Chem. Mater. 31, 4748-4758 (2019)


27. Hydrothermal Synthesis of Pyrochlore-Type Pentavalent Bismuthates Ca2Bi2O7 and Sr2Bi2O2

Md Saiduzzaman, Takahiro Takei, Sayaka Yanagida, Nobuhiro Kumada, Hena Das, Hirokazu Kyokane, Shogo Wakazaki, Masaki Azuma, Chikako Moriyoshi and Yoshihiro Kuroiwa

Inorg. Chem. 58, 1759-1763 (2019)


26. An L0L1-norm compressive sensing paradigm for the construction of sparse predictive lattice models using mixed integer quadratic programming

Wenxuan Huang, Alexander Urban, Penghao Xiao, Ziqin Rong, Hena Das, Tina Chen, Nongnuch Artrith, Alexandra Toumar, Gerbrand Ceder

arXiv 1807.10753 (2018)


25. First-principles simulation of the (Li-Ni-Vacancy)O phase diagram and its relevance for the surface phases in Ni-rich Li-ion cathode materials

Hena Das , Alexander Urban, Wenxuan Huang and Gerbrand Ceder

Chem. Mater. 29, 7840-7851 (2017)


24. Atomically engineered ferroic layers yield a room-temperature magnetoelectric multiferroic

Julia A. Mundy, Charles M. Brooks, Megan E. Holtz, Jarrett A. Moyer, Hena Das , Alejandro F. Rebola, James D. Clarkson, John T. Heron, Steven M. Disseler, Rainer Held, Robert Hovden, Elliot Padgett, Qingyun Mao, Hanjong Paik, Rajiv Misra, Lena F. Kourkoutis, Julie A. Borchers, William D. Ratcliff, Ramamoorthy Ramesh, Craig J. Fennie, Peter Schiffer, David A. Muller and Darrell G. Schlom.

Nature 537, 523527 (2016)


23. Linear magnetoelectricity at room temperature in perovskite superlattices by design

Saurabh Ghosh, Hena Das , and Craig J. Fennie

Phys. Rev. B 92, 184112 (2015)


22. Tunable site- and orbital-selective Mott transition and quantum confinement effects in La0.5Ca0.5MnO3 nanoclusters

A. Valli, Hena Das , G. Sangiovanni, T. Saha-Dasgupta, and K. Held

Phys. Rev. B 92, 115143 (2015)


21. Direct band gaps in multiferroic h-LuFeO3

B. S. Holinsworth, D. Mazumdar, C. M. Brooks, J. A. Mundy, Hena Das , J. G. Cherian, S. A. McGill, C. J. Fennie, D. G. Schlom and J. L. Musfeldt

Appl. Phys. Lett. 106, 082902 (2015)


20. Raman study of magnetic excitations and magnetoelastic coupling in α-SrCr2O4

Michael E. Valentine, Seyed Koohpayeh, Martin Mourigal, Tyrel M. McQueen, Collin Broholm, Natalia Drichko, Siân E. Dutton, Robert J. Cava, Turan Birol, Hena Das , and Craig J. Fennie

Phys. Rev. B 91, 144411 (2015)


19. Bulk magnetoelectricity in the hexagonal manganites and ferrites

Hena Das , Aleksander L. Wysocki, Yanan Geng, Weida Wu and Craig J. Fennie

Nature Communications 5, 2998 (2014)


18. Direct visualization of magnetoelectric domains

Yanan Geng, Hena Das , Aleksander L. Wysocki, N. Lee, Y.J. Choi, S-W. Cheong, M. Mostovoy, Craig J. Fennie, and Weida Wu

Nature Materials 13, 163-167 (2014)


17. The magnetoelectric effect in transition metal oxides: Insights and the rational design of new materials from first principles

Turan Birol, Nicole A. Benedek, Hena Das , Aleksander L. Wysocki, Andrew T. Mulder, Brian M. Abbett, Eva H. Smith, Saurabh Ghosh, Craig J. Fennie

Current Opinions in Solid State and Materials Science 16, 227-242 (2012)


16. RbFe2+Fe3+F6: Synthesis, structure, and characterization of a new charge-ordered magnetically frustrated pyrochlore-related mixed-metal fluoride

Sun Woo Kim, Sang-Hwan Kim, P. Shiv Halasyamani, Mark Green, Kanwal Preet Bhatti, C. Leighton, Hena Das , and Craig J. Fennie

Chemical Science 3, 741 (2012)


15. First-principles study of magnetoelastic effect in the difluoride compounds MF2(M = Mn, Fe, Co, Ni)

Hena Das , Sudipta Kanungo, and T. Saha-Dasgupta

Phys. Rev. B 86, 054422 (2012)


14. Das et al. Reply:

Hena Das , G. Sangiovanni, A. Valli, K. Held, and T. Saha-Dasgupta

Phys. Rev. Lett. 108, 129702 (2012)


13. Size Control of Charge-Orbital Order in Half-Doped Manganite La0.5Ca0.5MnO3

Hena Das , G. Sangiovanni, A. Valli, K. Held and T. Saha-Dasgupta

Phys. Rev. Lett. 107, 197202 (2011)


12. Understanding neutron scattering data in YMn2O5: An effective spin Hamiltonian

Santu Baidya, Prabuddha Sanyal, Hena Das , Bertrand Roessli, Tapan Chatterji, and T. Saha-Dasgupta

Phys. Rev. B 84, 054444 (2011)


11. Multistep Approach to Microscopic Models for Frustrated Quantum Magnets: The Case of the Natural Mineral Azurite

Harald Jeschke, Ingo Opahle, Hem Kandpal, Roser Valentí, Hena Das , Tanusri Saha-Dasgupta, Oleg Janson, Helge Rosner, Andreas Brühl, Bernd Wolf, Michael Lang, Johannes Richter, Shijie Hu, Xiaoqun Wang, Robert Peters, Thomas Pruschke, and Andreas Honecker

Phys. Rev. Lett. 106, 217201 (2011)


10. Piezoelectrics by design: A route through short-period Perovskite superlattices

Hena Das , U. V. Waghmare, T. Saha-Dasgupta

J. Appl. Phys. 109, 066107 (2011)


9. Origin of magnetism and trend in Tc in Cr-based double perovskites: Interplay of two driving mechanisms

Hena Das , Prabuddha Sanyal, T. Saha-Dasgupta, and D. D. Sarma

Phys. Rev. B 83, 104418 (2011)


8. Chemical control of polar behavior in bicomponent short-period superlattices

Hena Das , Nicola A. Spaldin, Umesh V. Waghmare, and T. Saha-Dasgupta

Phys. Rev. B 81, 235112 (2010)


7. Evidence of kinetic-energy-driven antiferromagnetism in double perovskites: A first-principles study of La-doped Sr2FeMoO6

Prabuddha Sanyal, Hena Das , and T. Saha-Dasgupta

Phys. Rev. B 80, 224412 (2009)


6. Effects of chemical pressure on the Fermi surface and band dispersion of the electron-doped high-Tc superconductors

M. Ikeda, T. Yoshida, A. Fujimori, M. Kubota, K. Ono, Hena Das , T. Saha-Dasgupta, K. Unozawa, Y. Kaga, T. Sasagawa, and H. Takagi

Phys. Rev. B 80, 014510 (2009)


5. Electronic structure of La2CuO4 in the T and T′ crystal structures using dynamical mean field theory

Hena Das and T. Saha-Dasgupta

Phys. Rev. B 79, 134522 (2009)


4. Theoretical evidence and chemical origin of the magnetism-dependent electrostructural coupling in La2NiMnO6

Hena Das , U. V Waghmare, T. Saha-Dasgupta and D. D. Sarma

Phys. Rev. B 79, 144403 (2009)


3. Moderate to large magneto-optical signals in high Tc double perovskites

Hena Das , M. De-Raychaudhury and T. Saha-Dasgupta

Appl.Phys.Lett. 92, 201912 (2008)


2. Proposed low-energy model Hamiltonian for the spin-gapped system CuTe2O5

Hena Das , T. Saha-Dasgupta, C. Gross and R. Valentí

Phys. Rev. B, 77, 224437 (2008)


1. Electronic Structure, Phonons, and Dielectric Anomaly in Ferromagnetic Insulating Double Pervoskite La2NiMnO6

Hena Das , U. V Waghmare, T. Saha-Dasgupta and D. D. Sarma

Phys. Rev. Lett. 100, 186402 (2008)