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First-principles characterization of Mg low-index surfaces : Structure, reconstructions, and surface core-level shifts

Gunde, Miha ; Martin-Samos, L. ; De Gironcoli, Stefano ; Fanetti, Mattia ; Orlov, Dmytro LU orcid and Valant, Matjaz (2019) In Physical Review B 100(7).
Abstract

In this paper, first-principles calculations provide structural characterization of three low-index Mg surfaces - Mg(0001), Mg(1010), and Mg(1120) - and their respective surface core-level shifts (SCLSs). Inspired by the close similarities between Be and Mg surfaces, we also explore the reconstruction of Mg(1120). Through the calculation of surface energies and the use of the angular-component decomposed density of states, we show that reconstructions are likely to occur at the Mg(1120) surface, similarly to what was found earlier for Be(1120). Indeed, the surface energy of some of the explored reconstructions is slightly lower than that of the unreconstructed surface. In addition, because of lattice symmetry, the morphology of the... (More)

In this paper, first-principles calculations provide structural characterization of three low-index Mg surfaces - Mg(0001), Mg(1010), and Mg(1120) - and their respective surface core-level shifts (SCLSs). Inspired by the close similarities between Be and Mg surfaces, we also explore the reconstruction of Mg(1120). Through the calculation of surface energies and the use of the angular-component decomposed density of states, we show that reconstructions are likely to occur at the Mg(1120) surface, similarly to what was found earlier for Be(1120). Indeed, the surface energy of some of the explored reconstructions is slightly lower than that of the unreconstructed surface. In addition, because of lattice symmetry, the morphology of the unreconstructed surface (1120) results in a steplike zig-zag chain packing, with topmost chains supporting a resonant, quasi-one-dimensional (1D), partially filled electronic state. As the presence of partially filled quasi-1D bands is a necessary condition for Peierls-like dimerization, we verify that the undimerized surface chain remains stable with respect to it. Some of the reconstructions, namely, the 2×1 and 3×1 added row reconstructions, induce a stronger relaxation of the topmost chains, increasing the coupling with lower layers and thus significantly damping the quasi-1D character of this state. The original approach followed offers a common and general framework to identify quasi-1D bands - even in the case of resonant electronic surface states - and to meaningfully compare calculated and measured SCLSs even in the presence of multicomponent peak contributions.

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author
; ; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B
volume
100
issue
7
article number
075405
publisher
American Physical Society
external identifiers
  • scopus:85070594592
ISSN
2469-9950
DOI
10.1103/PhysRevB.100.075405
project
Topologically designed magnesium alloys for biomedical applications
language
English
LU publication?
yes
id
301b34fa-a613-43be-af54-31952b8cca66
date added to LUP
2019-08-30 14:36:45
date last changed
2023-10-07 16:00:20
@article{301b34fa-a613-43be-af54-31952b8cca66,
  abstract     = {{<p>In this paper, first-principles calculations provide structural characterization of three low-index Mg surfaces - Mg(0001), Mg(1010), and Mg(1120) - and their respective surface core-level shifts (SCLSs). Inspired by the close similarities between Be and Mg surfaces, we also explore the reconstruction of Mg(1120). Through the calculation of surface energies and the use of the angular-component decomposed density of states, we show that reconstructions are likely to occur at the Mg(1120) surface, similarly to what was found earlier for Be(1120). Indeed, the surface energy of some of the explored reconstructions is slightly lower than that of the unreconstructed surface. In addition, because of lattice symmetry, the morphology of the unreconstructed surface (1120) results in a steplike zig-zag chain packing, with topmost chains supporting a resonant, quasi-one-dimensional (1D), partially filled electronic state. As the presence of partially filled quasi-1D bands is a necessary condition for Peierls-like dimerization, we verify that the undimerized surface chain remains stable with respect to it. Some of the reconstructions, namely, the 2×1 and 3×1 added row reconstructions, induce a stronger relaxation of the topmost chains, increasing the coupling with lower layers and thus significantly damping the quasi-1D character of this state. The original approach followed offers a common and general framework to identify quasi-1D bands - even in the case of resonant electronic surface states - and to meaningfully compare calculated and measured SCLSs even in the presence of multicomponent peak contributions.</p>}},
  author       = {{Gunde, Miha and Martin-Samos, L. and De Gironcoli, Stefano and Fanetti, Mattia and Orlov, Dmytro and Valant, Matjaz}},
  issn         = {{2469-9950}},
  language     = {{eng}},
  month        = {{08}},
  number       = {{7}},
  publisher    = {{American Physical Society}},
  series       = {{Physical Review B}},
  title        = {{First-principles characterization of Mg low-index surfaces : Structure, reconstructions, and surface core-level shifts}},
  url          = {{http://dx.doi.org/10.1103/PhysRevB.100.075405}},
  doi          = {{10.1103/PhysRevB.100.075405}},
  volume       = {{100}},
  year         = {{2019}},
}