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RESEARCH PAPER · 2D Materials · 2017

Structural prediction of two-dimensional materials under strain

Pedro Borlido, Conrad Steigemann, Nektarios N. Lathiotakis, Miguel A. L. Marques, Silvana Botti

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Structural prediction of two-dimensional materials under strainOriginalThe ground state of two-dimensional silicon31Efficient Automatized Density-Functional Tight-Binding Parametrizations: Application to Group IV Elements24Tunable Electronic Structures of Hydrogenated Zigzag and Armchair Dumbbell Silicene Nanosheets: A Computational Study12Neural network force fields for simple metals and semiconductors: construction and application to the calculation of phonons and melting temperatures31Structural prediction of stabilized atomically thin tin layers18Stable Ordered Phases of Cuprous Iodide with Complexes of Copper Vacancies22Predicting the structural, elastic and electronic properties of new two-dimensional carbon and silicon monolayers17Tight‐Binding Parameterizations of Ti and Ba Oxides and Their Application for the Prediction of 2D Phases3Novel two-dimensional silicon–carbon binaries by crystal structure prediction12M-graphene: a metastable two-dimensional carbon allotrope52Characterization of two carbon allotropes, cyclicgraphene and graphenylene, as semi-permeable materials for membranes39Strain Effects of Vertical Separation and Horizontal Sliding in Commensurate Two-Dimensional Homojunctions23Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction18A Global-Optimization Study of the Phase Diagram of Free-Standing Hydrogenated Two-Dimensional Silicon5Explanation of the microscopic mechanism of h-BN isostructural transformation under biaxial strain7Two-dimensional binary metal-oxide quasicrystal approximants6Point defects in hexagonal silicon8Search methods for inorganic materials crystal structure prediction27Prediction and Characterization of Graphitic Structures at Diamond Grain Boundaries7Dynamic mesophase transition induces anomalous suppressed and anisotropic phonon transport revealed by unified machine learning potential0Magnetic and topological phase transition in the symmetry-breaking 1T′-FeSe2 monolayer6Dynamic mesophase transition induces anomalous suppressed and anisotropic phonon thermal transport12Efficient Modeling of Structural, Electronic, and Optical Properties of Silver and Gold Metal Nanoclusters and Alloys Using Optimized SCC-DFTB Parameters10Substrate-aware computational design of two-dimensional materials7Superconductivity in topological Ψ-graphene1

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  1. The ground state of two-dimensional silicon

    2D Materials · 2018-03-27

    Pedro Borlido, Claudia Rödl, Miguel A. L. Marques, Silvana Botti

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  2. Efficient Automatized Density-Functional Tight-Binding Parametrizations: Application to Group IV Elements

    Journal of Chemical Theory and Computation · 2018-05-07

    Ahmad W. Huran, Conrad Steigemann, Thomas Frauenheim, Bálint Aradi, Miguel A. L. Marques

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  3. Tunable Electronic Structures of Hydrogenated Zigzag and Armchair Dumbbell Silicene Nanosheets: A Computational Study

    The Journal of Physical Chemistry C · 2018-09-25

    Yi Ding, Yanli Wang

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  4. Neural network force fields for simple metals and semiconductors: construction and application to the calculation of phonons and melting temperatures

    Physical Chemistry Chemical Physics · 2019-01-01

    Mário R. G. Marques, Mário R. G. Marques, Jakob Wolff, Conrad Steigemann, Miguel A. L. Marques, Miguel A. L. Marques

    Read original paper ↗ ·

  5. Structural prediction of stabilized atomically thin tin layers

    npj 2D Materials and Applications · 2019-05-13

    Pedro Borlido, Ahmad W. Huran, Miguel A. L. Marques, Silvana Botti

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  6. Stable Ordered Phases of Cuprous Iodide with Complexes of Copper Vacancies

    Chemistry of Materials · 2019-09-05

    Stefan Jaschik, Mário R. G. Marques, Mário R. G. Marques, Michael F. Seifert, Claudia Rödl, Silvana Botti, Miguel A. L. Marques, Miguel A. L. Marques

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  7. Predicting the structural, elastic and electronic properties of new two-dimensional carbon and silicon monolayers

    Results in Physics · 2019-11-22

    Huayue Mei, Yuhan Zhong, Dafang He, Xue Du, Chunmei Li, Nanpu Cheng

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  8. Tight‐Binding Parameterizations of Ti and Ba Oxides and Their Application for the Prediction of 2D Phases

    physica status solidi (b) · 2019-12-11

    Ahmad W. Huran, Miguel A. L. Marques

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  9. Novel two-dimensional silicon–carbon binaries by crystal structure prediction

    Physical Chemistry Chemical Physics · 2020-01-01

    Pedro Borlido, Ahmad W. Huran, Miguel A. L. Marques, Silvana Botti

    Read original paper ↗ ·

  10. M-graphene: a metastable two-dimensional carbon allotrope

    2D Materials · 2020-02-24

    Chunlei Kou, Yuanye Tian, Miao Zhang, Eva Zurek, Xin Qu, Xiaoyu Wang, Ketao Yin, Yan Yan, Lili Gao, Ming‐Chun Lu, Wensheng Yang

    Read original paper ↗ ·

  11. Characterization of two carbon allotropes, cyclicgraphene and graphenylene, as semi-permeable materials for membranes

    Materials Science and Engineering B · 2020-06-07

    Rita I. Babicheva, Madhavi Dahanayaka, Bo Liu, Elena Aleksandrovna Korznikova, Sergey Vladimirovich Dmitriev, Mao See Wu, Kun Zhou

    Read original paper ↗ ·

  12. Strain Effects of Vertical Separation and Horizontal Sliding in Commensurate Two-Dimensional Homojunctions

    The Journal of Physical Chemistry Letters · 2020-07-02

    Ziwen Cheng, Junhui Sun, Bozhao Zhang, Zhibin Lu, Fei Ma, Guangan Zhang, Qunji Xue

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  13. Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction

    Nature Communications · 2021-02-05

    Lin Sun, Miguel A. L. Marques, Silvana Botti

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  14. A Global-Optimization Study of the Phase Diagram of Free-Standing Hydrogenated Two-Dimensional Silicon

    The Journal of Physical Chemistry C · 2021-03-15

    Pedro Borlido, Miguel A. L. Marques, Silvana Botti

    Read original paper ↗ ·

  15. Explanation of the microscopic mechanism of h-BN isostructural transformation under biaxial strain

    Materials Today Communications · 2021-04-30

    Yuan Niu, Ziwen Cheng, Yuanpu Xu, Zhibin Lu, Guangan Zhang

    Read original paper ↗ ·

  16. Two-dimensional binary metal-oxide quasicrystal approximants

    2D Materials · 2021-06-16

    Ahmad W. Huran, Hai‐Chen Wang, Miguel A. L. Marques

    Read original paper ↗ ·

  17. Point defects in hexagonal silicon

    Physical Review Materials · 2021-06-28

    Lin Sun, Mário R. G. Marques, Miguel A. L. Marques, Silvana Botti

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  18. Search methods for inorganic materials crystal structure prediction

    Current Opinion in Chemical Engineering · 2021-10-08

    Xiangyu Yin, Chrysanthos E. Gounaris

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  19. Prediction and Characterization of Graphitic Structures at Diamond Grain Boundaries

    The Journal of Physical Chemistry C · 2022-08-30

    Lin Sun, Miguel A. L. Marques, Silvana Botti

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  20. Dynamic mesophase transition induces anomalous suppressed and anisotropic phonon transport revealed by unified machine learning potential

    Research Square · 2024-03-22

    一 张, Linfeng Yu, 可鑫 董, 麒 杨

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  21. Magnetic and topological phase transition in the symmetry-breaking 1T′-FeSe2 monolayer

    Applied Physics Letters · 2024-09-30

    Qianlian Ruan, Wen Lei, Giuseppe Cuono, Carmine Autieri, Ke Xu, Xujia Gong, Wei Wang, Xing Ming

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  22. Dynamic mesophase transition induces anomalous suppressed and anisotropic phonon thermal transport

    npj Computational Materials · 2024-12-03

    Linfeng Yu, Kexin Dong, Qi Yang, Yi Zhang, Zheyong Fan, Xiong Zheng, Huimin Wang, Zhenzhen Qin, Guangzhao Qin

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  23. Efficient Modeling of Structural, Electronic, and Optical Properties of Silver and Gold Metal Nanoclusters and Alloys Using Optimized SCC-DFTB Parameters

    The Journal of Physical Chemistry C · 2025-01-08

    Rameshwar L. Kumawat, George Chappell Schatz

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  24. Substrate-aware computational design of two-dimensional materials

    npj Computational Materials · 2025-08-21

    Arslan Mazitov, Ivan A. Kruglov, Alexey V. Yanilkin, Aleksey V. Arsenin, Valentyn S. Volkov, Dmitry G. Kvashnin, Артем Ромаевич Оганов, Kostya S. Novoselov

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  25. Superconductivity in topological Ψ-graphene

    Physical Chemistry Chemical Physics · 2025-12-22

    Xiaolong Yu, Zhongyan Lu, Zhaopeng Guo, Kang Xia

    Read original paper ↗ ·
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