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Título: | Direct and Converse Flexoelectricity in Two-Dimensional Materials |
Autor: | Springolo, Matteo; Royo Valls, Miquel; Stengel, Massimiliano CSIC ORCID | Palabras clave: | Flexoelectricity 2-dimensional systems Density functional theory |
Fecha de publicación: | 19-nov-2021 | Editor: | American Physical Society | Citación: | Physical Review Letters 127(21): 216801 (2021) | Resumen: | Building on recent developments in electronic-structure methods, we define and calculate the flexoelectric response of two-dimensional (2D) materials fully from first principles. In particular, we show that the open-circuit voltage response to a flexural deformation is a fundamental linear-response property of the crystal that can be calculated within the primitive unit cell of the flat configuration. Applications to graphene, silicene, phosphorene, boron nitride, and transition-metal dichalcogenide monolayers reveal that two distinct contributions exist, respectively of purely electronic and lattice-mediated nature. Within the former, we identify a key metric term, consisting in the quadrupolar moment of the unperturbed charge density. We propose a simple continuum model to connect our findings with the available experimental measurements of the converse flexoelectric effect. | Versión del editor: | http://dx.doi.org/10.1103/PhysRevLett.127.216801 | URI: | http://hdl.handle.net/10261/264243 | DOI: | 10.1103/PhysRevLett.127.216801 | ISSN: | 0031-9007 |
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Springolo_PhysRevLett_2021_editorial.pdf | 357,13 kB | Adobe PDF | Visualizar/Abrir |
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