Resources

Author(s): O. Y. Kovalenko, R. M. Dubrovin, R. V. Pisarev, A. V. Kimel, A. M. Kalashnikova, and R. V. Mikhaylovskiy Harnessing nonlinear interactions between phonon modes in condensed matter presents a powerful avenue for tailoring material properties for innovative applications in future information devices. Here we report a study of nonlinear coupling between infrared (IR) active and Raman-active phonon modes i… [Phys. Rev. Materials 10,...

Author(s): Kristoffer Eggestad, Ida C. Skogvoll, Øystein Gullbrekken, Benjamin A. D. Williamson, and Sverre M. Selbach Machine-learned force fields (MLFFs) can bring first-principles accuracy to finite-temperature molecular dynamics for materials simulations. Here, the authors use MLFFs, trained on-the-fly using only ground-state structures, to predict phase transitions in the prototypical ferroelectrics BaTiO3, PbTiO3, LiNbO3, and BiFeO3. Order...

Author(s): Andrew J. E. Rowberg, Kyoung E. Kweon, and Scott B. Donald The native surface oxide of plutonium plays a critical role in ensuring the stability and safe storage of the underlying metal; consequently, understanding the role of defects and impurities in determining the properties of the oxide layer is critical. Here, we use hybrid density-functional theory c… [Phys. Rev. Materials 10, 034601] Published Mon Mar 16, 2026

Author(s): Zahra Golsanamlou, Arseniy Baskakov, Robbert van de Kruijs, Marcelo Ackermann, Menno Bokdam, Silvester Houweling, and Giorgio Colombi In this work, we simulate the spectral emissivity of various stoichiometric crystal phases of ${\mathrm{Mo}}_{x}{\mathrm{Si}}_{y}$ compounds using density functional perturbation theory. The dielectric function, including electronic and ionic contributions, is calculated for each phase. We use the b…...

Author(s): J. P. Cuenca, T. de Ara, A. Martinez-Garcia, E. Guzman, and C. Sabater We present an in-depth study of electronic transport in atomic-sized gold contacts using Break-Junction (BJ) techniques under cryogenic and ambient conditions. Our experimental results, supported by classical molecular dynamics (CMD) simulations and ab initio calculations, provide compelling evidenc… [Phys. Rev. Materials 10, 036003] Published Mon Mar 16, 2026

Author(s): Van Dong Pham, Boyang Zheng, Arpit Jain, Chengye Dong, Li-Syuan Lu, Zachary W. Henshaw, William H. Blades, Joshua A. Robinson, Vincent H. Crespi, Achim Trampert, and Roman Engel-Herbert When confined between graphene and the SiC substrate, metals do not always form an ideal epitaxial layer. Cryogenic scanning tunneling microscopy combined with density functional theory reveals how such non-ideal confinement governs the structural and...

Author(s): Yincan Sun, Zhigang Ding, Jincheng Kan, Yonghao Zhao, Shuang Li, and Xiang Chen Accurately predicting the crack behavior of magnesium-lithium (Mg-Li) alloys through atomic-scale simulations is essential for understanding crack-defect interactions and designing high-plasticity alloys. However, existing molecular dynamics potentials for Mg-Li alloys are inadequate for reliably mo… [Phys. Rev. Materials 10, 033606] Published Thu Mar...