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Density-functional theory guided advances in phase-change materials and memories

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Abstract

Phase-change materials (PCMs) are promising candidates for novel data-storage and memory applications. They encode digital information by exploiting the optical and electronic contrast between amorphous and crystalline states. Rapid and reversible switching between the two states can be induced by voltage or laser pulses. Here, we review how density-functional theory (DFT) is advancing our understanding of PCMs. We describe key DFT insights into structural, electronic, and bonding properties of PCMs and into technologically relevant processes such as fast crystallization and relaxation of the amorphous state. We also comment on the leading role played by predictive DFT simulations in new potential applications of PCMs, including topological properties, switching between different topological states, and magnetic properties of doped PCMs. Such DFT-based approaches are also projected to be powerful in guiding advances in other materials-science fields.

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Acknowledgments

W.Z., V.L.D., R.D., R.M., and M.W. gratefully acknowledge funding from Deutsche Forschungsgemeinschaft (DFG) within SFB 917 (“Nanoswitches”). W.Z. and M.W. acknowledge ERC Advanced Grant Disorder Control. W.Z. gratefully thanks the Young Talent Support Plan of Xi’an Jiaotong University. E.M. acknowledges support from US DoE-BES-DMSE, DE-FG02-13ER46056.

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Authors and Affiliations

  1. Xi’an Jiaotong University, Xi’an, China

    Wei Zhang

  2. RWTH Aachen University, Aachen, Germany

    Volker L. Deringer, Richard Dronskowski, Riccardo Mazzarello & Matthias Wuttig

  3. Johns Hopkins University, USA

    Evan Ma

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  1. Wei Zhang
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  2. Volker L. Deringer
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Zhang, W., Deringer, V.L., Dronskowski, R. et al. Density-functional theory guided advances in phase-change materials and memories. MRS Bulletin 40, 856–869 (2015). https://doi.org/10.1557/mrs.2015.227

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