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Large scale hybrid Monte Carlo simulations for structure and property prediction

npj Computational Materials 2018年第1期4卷 1-7页

作者： sergei prokhorenko Kruz Kalke Yousra Nahas Laurent Bellaiche Physics Department and Institute for Nanoscience and Engineering University of ArkansasFayettevilleAR 72701USA

The Monte Carlo method is one of the first and most widely used algorithms in modern computational *** condensed matter physics,the particularly popular flavor of this technique is the Metropolis Monte Carlo *** being incredibly robust and easy to implement,the Metropolis sampling is not well-suited for situations where energy and force evaluations are computationally *** search for a more efficient technique,we here explore the performance of Hybrid Monte Carlo sampling,an algorithm widely used in quantum electrodynamics,as a structure prediction scheme for systems with long-range *** results show that the Hybrid Monte Carlo algorithm stands out as an excellent computational scheme that can not only significantly outperform the Metropolis sampling but also complement molecular dynamics in materials science applications,while allowing ultra-large-scale simulations of systems containing millions of particles.

关键词： prediction property scheme

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Strain engineering of electro-optic constants in ferroelectric materials

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npj Computational Materials 2019年第1期5卷 1092-1096页

作者： Charles Paillard sergei prokhorenko Laurent Bellaiche Department of Physics and Institute for Nanoscience and Engineering University of ArkansasFayettevilleAR 72701USA

Electro-optic effects allow control of the ow of light using electric fields,and are of utmost importance for today’s information and communication technologies,such as TV displays and fiber *** search for large electro-optic constants in films is essential to the miniaturization and increased efficiency of electro-optic *** this work,we demonstrate that strain-engineering in PbTiO_(3) films allows to selectively choose which electro-optic constant to *** electro-optic constants larger than 100 pm V^(−1) are predicted,either by driving the softening of an optical phonon mode at a phase transition boundary under tensile strain,or by generating the equivalent of a negative pressure via compressive strain to obtain large piezoelectric *** particular,a r_(13) electro-optic coefficient twice as large as the one of the commonly used LiNbO_(3) electro-optic material is found here when growing PbTiO_(3) on the technologicallyimportant Si substrate.

关键词： softening constants ferroelectric

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Author Correction:Strain engineering of electro-optic constants in ferroelectric materials

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npj Computational Materials 2019年第1期5卷 254-255页

作者： Charles Paillard sergei prokhorenko Laurent Bellaiche Department of Physics and Institute for Nanoscience and Engineering University of ArkansasFayettevilleAR 72701USA

After publishing this article,we realized that the calculation of the piezoelectric constants dij by Density Functional Perturbation Theory(DFPT),as explained in the methods described in the original version of the Supplementary Information,are incorrect in the case of a partially clamped *** correct methodology is to inverse the subspace matrix of elastic constants.

关键词： constants ferroelectric piezoelectric

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