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First-principles calculations of the optical properties of metals

E G Maksimov, I I Mazin, S N Rashkeev and Yu A Uspenski

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The authors have calculated the optical properties (dielectric function, reflectivity and electron energy loss function) of 15 metals, including all the 4d series, some 3d metals and some noble and simple metals. The calculations are based on the LMTO band structure with optical matrix elements. The very good quantitative agreement with optical measurements provides an a posteriori justification of the use of local density functional method in the calculations of the dynamical response in metals and also allows an analysis of the general trends in optical properties from the electronic structure point of view.


PACS

78.20.Ci Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)

78.20.Bh Theory, models, and numerical simulation

71.15.Ap Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)

Subjects

Condensed matter: electrical, magnetic and optical

Dates

Issue 4 (April 1988)



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