Interplay between magnetic, electronic, and vibrational effects in monolayer Mn3O4 grown on Pd(100)

2009/02/11 by Cesare Franchini, C. Franchini, J. Zabloudil +7 · 1 citation
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Copper-based nanomaterials and applications #Magnetic and transport properties of perovskites and related materials #cond-mat.mtrl-sci

paper · pdf · doi:10.1063/1.3097957

published as J. Chem. Phys. 130, 124707 (2009) · 16 pages, 5 figures

arxiv created 2009/02/11 · openalex publication_date 2009/03/25 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

The surface stabilized MnO(100)-like monolayer, characterized by a regular c(4 x 2) distribution of Mn vacancies, is studied by hybrid functionals and discussed in the light of available scanning tunneling microscopy and high-resolution electron energy loss spectroscopy data. We show that the use of hybrid functionals is crucial to account for the intermingled nature of magnetic interactions, electron localization, structural distortions, and surface phonons. The proposed Pd(100) supported Mn(3)O(4) structure is excellently compatible with the experiments previously reported in literature.

Citations

• Projector augmented-wave method
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Generalized Gradient Approximation Made Simple
• Special points for Brillouin-zone integrations
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Self-Consistent Equations Including Exchange and Correlation Effects

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