Density functional theory

Yia, D, J F Liu, S.-L Hsu, L Zhang, Y Choi, J.-W Kim, Z Chen, J.D Clarkson, C.R Serrao, E Arenholz, P.J Ryan, H Xu, R.J Birgeneau, and Ramamoorthy Ramesh. "Atomic-scale control of magnetic anisotropy via novel spin-orbit coupling effect in La2/3Sr1/3MnO3/SrIrO3 superlattices." Proceedings of the National Academy of Sciences of the United States of America 113 (2016) 6397–6402.

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Ravichandran, J, A.K Yadav, R Cheaito, P.B Rossen, A Soukiassian, S.J Suresha, J.C Duda, B.M Foley, C.-H Lee, Y Zhu, A.W Lichtenberger, J.E Moore, D.A Muller, D.G Schlom, P.E Hopkins, A Majumdar, Ramamoorthy Ramesh, and M.A Zurbuchen. "Crossover from incoherent to coherent phonon scattering in epitaxial oxide superlattices." Nature Materials 13 (2014) 168–172.

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Meier, D, J Seidel, A Cano, K Delaney, Y Kumagai, M Mostovoy, N.A Spaldin, Ramamoorthy Ramesh, and M Fiebig. "Anisotropic conductance at improper ferroelectric domain walls." Nature Materials 11 (2012) 284–288.

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Chiu, Y.-P, Y.-T Chen, B.-C Huang, M.-C Shih, J.-C Yang, Q He, C.-W Liang, J Seidel, Y.-C Chen, Ramamoorthy Ramesh, and Y.-H Chu. "Atomic-scale evolution of local electronic structure across multiferroic domain walls." Advanced Materials 23 (2011) 1530–1534.

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Mundy, J.A, C.M Brooks, M.E Holtz, J.A Moyer, H Das, A.F Rébola, J.T Heron, J.D Clarkson, S.M Disseler, Z Liu, A Farhan, R Held, R Hovden, E Padgett, Q Mao, H Paik, R Misra, L.F Kourkoutis, E Arenholz, A Scholl, J.A Borchers, W.D Ratcliff, Ramamoorthy Ramesh, C.J Fennie, P Schiffer, D.A Muller, and D.G Schlom. "Atomically engineered ferroic layers yield a room-temperature magnetoelectric multiferroic." Nature 537 (2016) 523–527.

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Singh, Meenesh R, Jason D Goodpaster, Adam Z Weber, Martin Head-Gordon, and Alexis T Bell. "Mechanistic insights into electrochemical reduction of CO₂ over Ag using density functional theory and transport models." Proceedings of the National Academy of Sciences 114.42 (2017) E8812 - E8821.

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Jain, Anubhav, Kristin A Persson, and Gerbrand Ceder. "Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases." APL Materials 4.5 (2016).

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Yan, Qimin, Guo Li, Paul F Newhouse, Jie Yu, Kristin A Persson, John M Gregoire, and Jeffrey B Neaton. "MnM₂V₂O₇: An Earth Abundant Light Absorber for Solar Water Splitting." Advanced Energy Materials 5 (2015).

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