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High-resolution angle-resolved photoemission study of oxygen adsorbed Fe/MgO(001)

Chinese Physics B 2020年第6期29卷 60-68页

作者： Mingtian Zheng Eike FSchwier Hideaki Iwasawa Kenya Shimada Graduate School of Science Hiroshima UniversityKagamiyama 1-3-1Higashi-Hiroshima 739-8526Japan Hiroshima Synchrotron Radiation Center Hiroshima UniversityKagamiyama 2-313Higashi-Hiroshima 739-0046Japan

We have investigated the electronic states of clean Fe(001) and oxygen adsorbed Fe(001)–p(1 × 1)-O films epitaxially grown on MgO(001) substrates by means of polarization-dependent angle-resolved photoemission spectroscopy(ARPES)and extensive density-functional theory(DFT) calculations. The observed Fermi surfaces and band dispersions of pure Fe near the Fermi level were modified upon oxygen adsorption. By the detailed comparison of ARPES and DFT results of the oxygen adsorbed Fe surface, we have clarified the orbital-dependent p–d hybridization in the topmost and second Fe ***, the observed energy levels and Fermi wave numbers for the oxygen adsorbed Fe surface were deviated from the DFT calculations depending on the orbital characters and momentum directions, indicating an anisotropic interplay of the electron correlation and p–d hybridization effects in the surface region.

关键词： angle-resolved photoemission iron surface oxygen adsorption density-functional theory(DFT)

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Strongly Correlated Effect in TiS2

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Chinese Physics Letters 2007年第4期24卷 1050-1053页

作者：乔彦彬钟国华李地王江龙秦晓英曾雉 Key Laboratory of Materials Physics Institute of Solid State Physics Chinese Academy of Sciences Hefei 230031

The thermoelectric compound TiS2 is studied by using the full-potential linearized augmented plane-wave method on the density functional theory with the generalized gradient approximation （GGA） as well as the on-site Coulomb interaction correction （＋U）. The Seebeck coefficient of TiS2 is calculated based on the electronic structure obtained within the GGA under the consideration of the on-site Coulomb interaction. The calculated Seebeck coefficient at 300K shows that Coulomb interaction U in the range of 4.97-5.42eV is important to reproduce the experimental data. The obtained energy gap Eg around 0.05 eV indicates that TiS2 is an indirect narrow-gap semiconductor.

关键词： TRANSITION-METAL DICHALCOGENIDES angle-resolved photoemission SOLID-SOLUTIONS TIXTA1-XS2 X-RAY-ABSORPTION ELECTRONIC-STRUCTURE BAND-STRUCTURE SEMIMETALTRANSITION TRANSPORT-PROPERTIES OPTICAL-PROPERTIES GROUP-IVA

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