Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN

Köhler, Bernd; Wilke, S.; Scheffler, Matthias; Kouba, Robert; Draxl, Claudia

doi:10.1016/0010-4655(95)00139-5

Cited by 180 publications

(97 citation statements)

References 48 publications

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“…The full-potential linear augmented plane wave method (FP-LAPW) [17][18][19] is used to solve the Kohn-Sham equations. We model the O(1 × 1)/Ru(0001) surface with a six layer slab, adsorbing O on both sides to preserve mirror symmetry.…”

Section: Theoreticalmentioning

confidence: 99%

Surface core-level shifts at an oxygen-rich Ru surface: O/Ru(0001) vs. RuO2(110)

Reuter

Scheffler

2001

Surface Science

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We present density-functional theory calculations of Ru 3d and O 1s surface core-level shifts (SCLSs) at an oxygen-rich Ru(0001) surface, namely for the O(1 × 1)/Ru(0001) chemisorption phase and for two surface terminations of fully oxidized RuO2(110). Including final-state effects, the computed SCLSs can be employed for the analysis of experimental X-ray photoelectron spectroscopy (XPS) data enabling a detailed study of the oxidation behaviour of the Ru(0001) surface. We show that certain peaks can be used as a fingerprint for the existence of the various phases and propose that the long disputed satellite peak in RuO2(110) XPS data originates from a hitherto unaccounted surface termination.

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Section: Theoreticalmentioning

confidence: 99%

Surface core-level shifts at an oxygen-rich Ru surface: O/Ru(0001) vs. RuO2(110)

Reuter

Scheffler

2001

Surface Science

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“…Total energies and derived quantities are obtained with the full-potential linearized augmented plane wave (FP-LAPW) method [15] implemented in the WIEN93 program [16] where 45 k-points inside the irreducible part of the Brillouin zone are used and the energy cut-off for plane wave expansions in the interstitial region is set to 9.58 Ry. Geometry optimizations of the surface systems are based on calculations of forces acting on corresponding nuclei [17] where equilibrium was assumed for forces below 3 mRy/bohr. A comparison of the geometric and energetic results from calculations using the LDA and the GGA-II approach shows only small differences which do not affect the present conclusions.…”

Section: Computational Detailsmentioning

confidence: 99%

THEORY OF ALKALI-INDUCED RECONSTRUCTION OF THE Cu(100) SURFACE

Quassowski

Hermann

1997

Surf. Rev. Lett.

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LEED experiments show that Li adsorbed at Cu(100) surfaces at room temperature induces a (2×1) missing row substrate reconstruction while adsorption at lower temperatures, T =180 K, results in an unreconstructed Cu(100)+c(2×2)-Li overlayer structure. Substrate reconstruction has not been observed for Na nor for K adsorption. In order to study the specific reconstruction behavior of the Li adsorbate ab initio DFT calculations have been performed on Cu(100)+Ad, Ad = Li, Na, K systems at coverages Θ Ad = 0.25 − 0.5 with and without reconstruction. The calculations show that the (2×1) MR reconstructed surface lies energetically above the ideal (1×1) surface by 0.2 eV per unit cell. However, alkali binding is stronger in the MR geometry as compared to that of the ideal surface where the increase in bond strength becomes smaller in going from Li to Na to K. As a result, the MR reconstructed and the overlayer adsorbate systems are energetically very close for Cu(100)+Li while for Na and K the overlayer geometry is always favored.

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“…It is argued that the vibrational effects will typically play a much bigger role than hitherto anticipated. Furthermore, we find that surface magnetism has a very small effect on the surface interlayer distance.We employ the full-potential LAPW method [17,18] together with norm-conserving pseudopotentials [19]. The nonlinear core-valence exchange-correlation interaction is treated using the correct core-electron density as ob-1…”

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Surface Relaxation and Ferromagnetism of Rh(001)

Cho

Scheffler

1997

Phys. Rev. Lett.

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The significant discrepancy between first-principles calculations and experimental analyses for the relaxation of the (001) surface of rhodium has been a puzzle for some years. In this paper we present density functional theory calculations using the local-density approximation and the generalized gradient approximation of the exchange-correlation functional. We investigate the thermal expansion of the surface and the possibility of surface magnetism. The results throw light on several, hitherto overlooked, aspects of metal surfaces. We find, that, when the free energy is considered, density-functional theory provides results in good agreement with experiments.PACS numbers: 68.35. Bs, 75.30.Pd, 68.35.Ja, 63.20.Ry The significant discrepancy between first-principles calculations [1,2,3,4,5] and low-energy electron diffraction (LEED) analyses [6,7,8] for the relaxation of the (001) surface of rhodium has been a puzzle for some years. The earlier LEED studies [6,7] concluded that the interlayer spacing of the surface layer (d 12 ) is nearly identical to that in the bulk (d 0 ), i.e., the top-layer relaxation was determined to be ∆d 12 /d 0 = +0.5 ± 1.0 %. A recent LEED study [8] found ∆d 12 /d 0 = −1.16 ± 1.6 %. On the other hand, first-principles calculations showed a large top-layer relaxation ranging from −3.2 % to −5.1 %, depending on the calculational scheme and/or the employed numerical accuracy [1,2,3,4,5]. Inward relaxations are indeed the expected behavior of transition metals surfaces (see e.g. Ref.[2] ), and the practical zero relaxation determined by LEED is at least unexpected.In order to reconcile this disagreement between their calculations and experiment, Feibelman and Hamann [1] proposed that in the experimental study the metal surface may be contaminated by residual hydrogen adsorption (see also Ref. [9]). Indeed, hydrogen is not easy to detect and quite soluble in transition metals, such as Ru, Rh, and Pd. Furthermore it is known that adsorbed hydrogen significantly reduces the inward relaxations at metal surfaces as it increases the bond coordination of the surface atoms, making them, to some extent, more bulk like. However, the possibility of hydrogen contamination was strongly rejected by later experimental papers (e.g. [8,10]).Morrison et al.[3] investigated an alternative possibility [11], namely that the presence of surface magnetism could increase the first interlayer spacing, i.e., reducing the large inward relaxation they had obtained in their non-magnetic calculation by "magnetic pressure". In fact, bulk Rh is already close to fulfilling the Stoner criterion of ferromagnetism, and the narrower density of d-states at the surface might stabilize a magnetic state at the surface. Density-functional theory (DFT) together with the local-density-approximation (LDA) gives a nonmagnetic ground state for Rh (001), but this might be due to the LDA. For example, for bulk iron, which is studied in greater detail, the LDA falsely puts the bcc magnetic ground state at a higher energy than the nonma...

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Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN

Cited by 180 publications

References 48 publications

Surface core-level shifts at an oxygen-rich Ru surface: O/Ru(0001) vs. RuO2(110)

Surface core-level shifts at an oxygen-rich Ru surface: O/Ru(0001) vs. RuO2(110)

THEORY OF ALKALI-INDUCED RECONSTRUCTION OF THE Cu(100) SURFACE

Surface Relaxation and Ferromagnetism of Rh(001)

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