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

被引：31
作者：
Franchini, C. [1 ,2 ]
Zabloudil, J. [2 ,3 ]
Podloucky, R. [2 ,3 ]
Allegretti, F. [4 ]
Li, F. [4 ]
Surnev, S. [4 ]
Netzer, F. P. [4 ]
机构：
[1] Univ Vienna, Fac Phys, A-1090 Vienna, Austria
[2] Ctr Computat Mat Sci, A-1060 Vienna, Austria
[3] Univ Vienna, Inst Phys Chem, A-1090 Vienna, Austria
[4] Karl Franzens Univ Graz, Inst Phys Surface & Interface Phys, A-8010 Graz, Austria
来源：
JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 12期
关键词：
electronic density of states; localised states; magnetic moments; manganese compounds; monolayers; palladium; surface phonons; thin films; vacancies (crystal); TOTAL-ENERGY CALCULATIONS; EPITAXIAL-GROWTH; NICKEL-OXIDE; SURFACE; PHASE;
D O I：
10.1063/1.3097957
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The surface stabilized MnO(100)-like monolayer, characterized by a regular c(4x2) 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 Mn3O4 structure is excellently compatible with the experiments previously reported in literature.
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页数：6
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