Electronic and Magnetic Properties of BaFeO3on the Pt(111) Surface in a Quasicrystalline Approximant Structure

被引：5

作者：

Adeagbo, Waheed Adeniyi ^{[1
]}

Maznichenko, Igor V. ^{[1
]}

Ben Hamed, Hichem ^{[1
]}

Mertig, Ingrid ^{[1
]}

Ernst, Arthur ^{[2
,3
]}

Hergert, Wolfram ^{[1
]}

机构：

[1] Martin Luther Univ Halle Wittenberg, Inst Phys, Von Seckendorff Pl 1, D-06120 Halle, Germany

[2] Johannes Kepler Univ Linz, Inst Theoret Phys, Altenberger Str 69, A-4040 Linz, Austria

[3] Max Planck Inst Microstruct Phys, Weinberg 2, D-06120 Halle, Germany

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2020年 / 257卷 / 07期

关键词：

density functional theory; magnetism; oxide quasicrystals; perovskites; HEXAGONAL BARIUM-TITANATE; TOTAL-ENERGY CALCULATIONS; DFT PLUS U; CHARGE DISPROPORTIONATION; POTENTIAL MODEL; GROWTH; STABILITY; SPECTRA; METALS; BAFEO3;

D O I：

10.1002/pssb.201900649

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Perovskite-like ABO(3)oxides A = (Ca, Sr, Ba) and B = (Ti, Mn, Fe, Co, Ni) show a large variety of structures and physical properties. Among them is BaTiO3(BTO), one of the most investigated and used perovskites. In a BTO film on Pt(111), the first oxide quasicrystal was discovered. Herein, by means of first-principle methods, the cubic and hexagonal phases of bulk BaFeO3(BFO) are investigated. Both phases show ferromagnetic order. Monolayers and double layers of BFO are studied on a Pt(111) surface. The double-layer configuration of the cubic and hexagonal phases is structurally inequivalent but both double-layer films show antiferromagnetic order. In analogy to the BTO quasicrystal approximant structure on Pt(111), a corresponding BFO structure is investigated. The Fe atoms are surrounded by three oxygen atoms and the resulting FeO(3)units are separated by barium atoms with the total stoichiometry Ba5Fe4O12.

引用

页数：9

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