Total energy all-electron theory of surface structural, electronic, and magnetic properties

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Abstract

In the last decade, intense experimental efforts using advanced techniques for sample preparation and characterization have provided a vast quantity of data. These developments have challenged present theoretical understanding and have encouraged the development of theoretical methods interpreting the phenomena observed. Our total energy all-electron local density theoretical approach, implemented as the full potential linearized augmented plane wave (FLAPW) method, is described and shown to have high precision (to 10“9in the total energy) and stability for describing the structural, electronic, and magnetic properties of (i) free surfaces [including surface relaxation and reconstruction, e.g., W(001)], (ii) interface phenomena in Au/Cr/ Au(001) sandwiches [e.g., prediction of the enhanced magnetic moment on the interface Cr site], (iii) catalytic promotion and poisoning of molecular dissociation on surfaces [e.g., CO 4-K or S/Ni(001)]. The three examples just cited illustrate the present predictive power and sophistication of total energy all-electron calculations in elucidating properties of direct interest to experimentalists.

Original languageEnglish
Pages (from-to)1265-1270
Number of pages6
JournalJournal of Vacuum Science and Technology A: Vacuum, Surfaces and Films
Volume4
Issue number3
DOIs
Publication statusPublished - 1986

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Electronic properties
Structural properties
Magnetic properties
Surface relaxation
magnetic properties
Surface reconstruction
Electrons
Carbon Monoxide
Magnetic moments
electronics
electrons
poisoning
promotion
energy
plane waves
magnetic moments
dissociation
preparation
predictions

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

Cite this

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abstract = "In the last decade, intense experimental efforts using advanced techniques for sample preparation and characterization have provided a vast quantity of data. These developments have challenged present theoretical understanding and have encouraged the development of theoretical methods interpreting the phenomena observed. Our total energy all-electron local density theoretical approach, implemented as the full potential linearized augmented plane wave (FLAPW) method, is described and shown to have high precision (to 10“9in the total energy) and stability for describing the structural, electronic, and magnetic properties of (i) free surfaces [including surface relaxation and reconstruction, e.g., W(001)], (ii) interface phenomena in Au/Cr/ Au(001) sandwiches [e.g., prediction of the enhanced magnetic moment on the interface Cr site], (iii) catalytic promotion and poisoning of molecular dissociation on surfaces [e.g., CO 4-K or S/Ni(001)]. The three examples just cited illustrate the present predictive power and sophistication of total energy all-electron calculations in elucidating properties of direct interest to experimentalists.",
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AU - Fu, C. L.

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