Clean Ir(111) and Pt(111) electronic surface states: A first-principle fully relativistic investigation

被引：28

作者：

Dal Corso, Andrea ^{[1
,2
]}

机构：

[1] Int Sch Adv Studies SISSA, I-34136 Trieste, Italy

[2] DEMOCRITOS IOM CNR, Trieste, Italy

来源：

SURFACE SCIENCE | 2015年 / 637卷

关键词：

Density functional calculations; Electronic surface states; Relativistic effects; PHOTOELECTRON-SPECTROSCOPY; AU(111); PT(100);

D O I：

10.1016/j.susc.2015.03.013

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：

We present a first-principle investigation of the fully relativistic electronic surface states and resonances of clean Pt(111) and Ir(111) and compare them with those of Au(111). Our calculations are based on a recently introduced fully relativistic projector augmented-wave (PAW) approach that includes spin-orbit coupling and allows us to access both the relativistic energy splittings and the spin polarization of the surface states. The maps of the electronic structure of the two surfaces are critically discussed in comparison with previous calculations and with some of the available angle-resolved photoelectron spectroscopy data. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：106 / 115

页数：10

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