First-principles study of two-dimensional electron and hole gases at the head-to-head and tail-to-tail 180◦ domain walls in PbTiO3 ferroelectric thin ﬁlms

Sifuna, James; -Ferna´ndez, Pablo Garc´ıa; Manyali, George S.; George, Amolo; Junquera, Javier

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dc.contributor.author	Sifuna, James
dc.contributor.author	-Ferna´ndez, Pablo Garc´ıa
dc.contributor.author	Manyali, George S.
dc.contributor.author	George, Amolo
dc.contributor.author	Junquera, Javier
dc.date.accessioned	2020-06-02T08:10:03Z
dc.date.available	2020-06-02T08:10:03Z
dc.date.issued	2020-04-07
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dc.identifier.uri	http://erepository.kafuco.ac.ke/123456789/68
dc.description.abstract	We study from ﬁrst-principles the structural and electronic properties of head-to-head (HH) and tail-to-tail (TT) 180◦ domain walls in isolated free-standing PbTiO3 slabs. For suﬃciently thick domains (n = 16 unit cells of PbTiO3), a transfer of charge from the free surfaces to the domain walls to form localized electron (in the HH) and hole (in the TT) gases in order to screen the bound polarization charges is observed. The electrostatic driving force behind this electronic reconstruction is clearly visible from the perfect match between the smoothed free charge densities and the bound charge distribution, computed from a ﬁnite diﬀerence of the polarization proﬁle obtained after the relaxation of the lattice degrees of freedom. The domain wall widths, of around six unit cells, are larger than in the conventional 180◦ neutral conﬁgurations. Since no oxygen vacancies, defects or dopant atoms are introduced in our simulations, all the previous physical quantities are the intrinsic limits of the system. Our results support the existence of an extra source of charge at the domains walls to explain the enhancement of the conductivity observed in some domains walls of prototypical, insulating in bulk, perovskite oxides.	en_US
dc.description.sponsorship	Vice-rectorate for Internationalisation and the Theoretical Condensed Matter Group	en_US
dc.language.iso	en	en_US
dc.publisher	African school for Electronic Structure Methods and Applications (ASESMA)	en_US
dc.relation.ispartofseries	;FIS2015-64886-394-C5-2-P
dc.relation.ispartofseries	;PGC2018-096955-B-C41
dc.relation.ispartofseries	;RyC-201312515
dc.title	First-principles study of two-dimensional electron and hole gases at the head-to-head and tail-to-tail 180◦ domain walls in PbTiO3 ferroelectric thin ﬁlms	en_US
dc.type	Preprint	en_US