Optical properties from time-dependent current-density-functional theory: the case of the alkali metals Na, K, Rb, and Cs

被引:2
|
作者
Ferradas, R. [1 ,2 ]
Berger, J. A. [1 ,2 ]
Romaniello, Pina [1 ,3 ]
机构
[1] Univ Toulouse, CNRS, UPS, European Theoret Spect Facil, Toulouse, France
[2] Univ Toulouse, UPS, CNRS, Lab Phys Theor, Toulouse, France
[3] Univ Toulouse, UPS, CNRS, Lab Chim & Phys Quant, Toulouse, France
来源
EUROPEAN PHYSICAL JOURNAL B | 2018年 / 91卷 / 06期
关键词
QUADRATIC INTEGRATION; NONMETALLIC CRYSTALS; DIELECTRIC FUNCTION; BRILLOUIN-ZONE; REAL-SPACE; SYSTEMS; EXCITATIONS;
D O I
10.1140/epjb/e2018-90122-9
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We present the optical conductivity as well as the electron-energy loss spectra of the alkali metals Na, K, Rb, and Cs calculated within time-dependent current-density functional theory. Our ab initio formulation describes from first principles both the Drude-tail and the interband absorption of these metals as well as the most dominant relativistic effects. We show that by using a recently derived current functional [Berger, Phys. Rev. Lett. 115, 137402 (2015)] we obtain an overall good agreement with experiment at a computational cost that is equivalent to the random-phase approximation. We also highlight the importance of the choice of the exchange-correlation potential of the ground state.
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页码:1 / 9
页数:9
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