Mañana, JUEVES, 24 DE ABRIL, el sistema se apagará debido a tareas habituales de mantenimiento a partir de las 9 de la mañana. Lamentamos las molestias.
Surface morphology of CuFeS2: The stability of the polar (112)/(112¯) surface pair
Entidad
UAM. Departamento de Física Teórica de la Materia CondensadaEditor
American Physical SocietyFecha de edición
2015-10-21Cita
10.1103/PhysRevB.92.155426
Physical Review B - Condensed Matter and Materials Physics 92.15 (2015): 155426
ISSN
1098-0121 (print); 1550-235X (online)DOI
10.1103/PhysRevB.92.155426Financiado por
This work was supported by the Rio Tinto Centre for Advanced Mineral Recovery at Imperial College London. This work made use of the high-performance computing facilities of Imperial College London and, via our membership to the United Kingdom’s HPC Materials Chemistry Consortium, which is funded by the EPSRC (Grant No. EP/L000202), of the ARCHER UK National Supercomputing ServiceVersión del editor
http://dx.doi.org/10.1103/PhysRevB.92.155426Materias
CuFeS2; Surface morphology; Polar (112)/(112); FísicaDerechos
©2015 American Physical SocietyResumen
The reconstruction and energetics for a range of chalcopyrite ( (CuFeS2) surfaces have been investigated using hybrid-exchange density functional theory. The stable nonpolar surfaces in increasing order of surface energy are (110), (102), and (114). In addition, the polar (112)/(112) surface pair was found to be remarkably stable with a
surface formation energy that is only slightly higher than that of the (110) surface. The stability of (112)/(112) can be attributed to a combination of geometric and electronic mechanisms that result in the suppression of the electrostatic dipole perpendicular to the surface. Defect formation is a third mechanism that can further stabilize
the (112)/(112) surface pair to an extent that it is thermodynamically preferred over the (110) surface. The stability of (112)/(112) means that regardless of the growth conditions, (112) and (112) facets are expected to have a significant presence in the surface morphology of CuFeS2
Lista de ficheros
Google Scholar:Chen, Vincent H Y
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Mallia, Giuseppe
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Martínez-Casado, Ruth
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Harrison, Nicholas M.
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