# Fileset [figures_opticalconst_MDR.pdf](https://mdr.nims.go.jp/filesets/1e827181-d11a-41f3-aa35-61a6faf36118/download) ## Creator [SHINOTSUKA, Hiroshi](https://orcid.org/0000-0001-5147-1396), [YOSHIKAWA, Hideki](https://orcid.org/0000-0002-7389-8865), [TANUMA, Shigeo](https://orcid.org/0000-0003-2628-9941) ## Rights ## Other metadata [First-principles calculations of optical constants](https://mdr.nims.go.jp/datasets/d9eb8e70-1d8d-4af8-8ad2-f5a5a9de01f9) ## Fulltext First-principles calculations of optical constantsfigures_opticalconstant_MDR.pdf Jan 05 2021This file shows figures of optical constants for 35 semiconductors in the lossenergy range 0.1 eV to 1.0 MeV.The calculation methods are described in Ref.[1]:The imaginary part 𝜀2 of the dielectric function is calculated from theWIEN2k [2] and FEFF [3] codes. WIEN2k is used to calculate theelectronic state of valence electrons and to calculate lower energy losses,from 0.1 to 100 eV. FEFF deals with photoionization of inner-shellelectrons and is used to calculate higher energy losses, from 10 eV to 1MeV. We can get 𝜀2 over a wide loss energy range (0.1 eV – 1 MeV) byconnecting its values at around 50 eV. Then, we calculate the real part ofthe dielectric function, 𝜀1, using the Kramers–Kronig relation. Using 𝜀1and 𝜀2, we finally obtain the refractive index 𝑛, the extinction coefficient𝑘, and the energy loss function, ELF.Contents:List of materials:AgBr, AgCl, AgI, AlAs, AlN, AlSb,c-BN, h-BN, CdS, c-CdSe, h-CdSe, CdTe,C(diamond), GaAs, GaN, GaP, GaSb, GaSe,Ge, InAs, InP, InSb, PbS, PbSe,PbTe, Se, Si, c-SiC, h-SiC, SnTe,Te, c-ZnS, h-ZnS, ZnSe, ZnTeNote:In each figure in Pages 2-11, the curve for each material is plotted byshifting parallel to the y-axis in order to avoid overlapping. For example,"AlSb (+10)" means that the original value was added by 10, and "AlSb(x10^5)" means that the original value was multiplied by 10^5.References:[1] Hiroshi Shinotsuka, Hideki Yoshikawa, Shigeo Tanuma, First-principlescalculations of optical energy loss functions for 30 compound and 5elemental semiconductors. Submitted to e-Journal of Surface Scienceand Nanotechnology.[2] P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k,An Augmented Plane Wave + Local Orbitals Program for CalculatingCrystal Properties (Karlheinz Schwarz, Tech. Universität Wien, Austria,2001). ISBN 3-9501031-1-2.[3] A. L. Ankudinov, C. Bouldin, J. J. Rehr, J. Sims, and H. Hung, Phys. Rev. B65, 104107 (2002). https://doi.org/10.1103/PhysRevB.65.104107.First-principles calculations of optical constants1Energy loss function in linear scale … Page 2Energy loss function in log scale … Page 3Real part of dielectric function in linear scale … Page 4Real part of dielectric function in log scale … Page 5Imaginary part of dielectric function in linear scale … Page 6Imaginary part of dielectric function in log scale … Page 7Refractive index in linear scale … Page 8Refractive index in log scale … Page 9Extinction coefficient in linear scale … Page 10Extinction coefficient in log scale … Page 11figures_opticalconstant_MDR.pdf Jan 05 2021Energy loss function in linear scaleFigure 1. Plots of Energy loss function as a function of loss energy in linear scale for (a) AgBr, AgCl, AgI, AlAs, AlN and AlSb, (b) c-BN, h-BN, CdS, c-CdSe, h-CdSe and CdTe, (c) C(diamond), GaAs, GaN, GaP, GaSb and GaSe, (d) Ge, InAs, InP, InSb, PbS and PbSe, (e) PbTe, Se, Si, c-SiC, h-SiC and SnTe, and (f) Te, c-ZnS, h-ZnS, ZnSe and ZnTe.2(a) (b) (c)(d) (e) (f)figures_opticalconstant_MDR.pdf Jan 05 2021Energy loss function in log scaleFigure 2. Plots of Energy loss function as a function of loss energy in log scale for (a) AgBr, AgCl, AgI, AlAs, AlN and AlSb, (b) c-BN, h-BN, CdS, c-CdSe, h-CdSe and CdTe, (c) C(diamond), GaAs, GaN, GaP, GaSb and GaSe, (d) Ge, InAs, InP, InSb, PbS and PbSe, (e) PbTe, Se, Si, c-SiC, h-SiC and SnTe, and (f) Te, c-ZnS, h-ZnS, ZnSe and ZnTe.3(a) (b) (c)(d) (e) (f)figures_opticalconstant_MDR.pdf Jan 05 2021Refractive index in linear scaleFigure 3. Plots of Refractive index as a function of loss energy in linear scale for (a) AgBr, AgCl, AgI, AlAs, AlN and AlSb, (b) c-BN, h-BN, CdS, c-CdSe, h-CdSe and CdTe, (c) C(diamond), GaAs, GaN, GaP, GaSb and GaSe, (d) Ge, InAs, InP, InSb, PbS and PbSe, (e) PbTe, Se, Si, c-SiC, h-SiC and SnTe, and (f) Te, c-ZnS, h-ZnS, ZnSe and ZnTe.4(a) (b) (c)(d) (e) (f)figures_opticalconstant_MDR.pdf Jan 05 2021Refractive index in log scaleFigure 4. Plots of Refractive index as a function of loss energy in log scale for (a) AgBr, AgCl, AgI, AlAs, AlN and AlSb, (b) c-BN, h-BN, CdS, c-CdSe, h-CdSe and CdTe, (c) C(diamond), GaAs, GaN, GaP, GaSb and GaSe, (d) Ge, InAs, InP, InSb, PbS and PbSe, (e) PbTe, Se, Si, c-SiC, h-SiC and SnTe, and (f) Te, c-ZnS, h-ZnS, ZnSe and ZnTe.5(a) (b) (c)(d) (e) (f)figures_opticalconstant_MDR.pdf Jan 05 2021Extinction coefficient in linear scaleFigure 5. Plots of Extinction coefficient as a function of loss energy in linear scale for (a) AgBr, AgCl, AgI, AlAs, AlN and AlSb, (b) c-BN, h-BN, CdS, c-CdSe, h-CdSe and CdTe, (c) C(diamond), GaAs, GaN, GaP, GaSb and GaSe, (d) Ge, InAs, InP, InSb, PbS and PbSe, (e) PbTe, Se, Si, c-SiC, h-SiC and SnTe, and (f) Te, c-ZnS, h-ZnS, ZnSe and ZnTe.6(a) (b) (c)(d) (e) (f)figures_opticalconstant_MDR.pdf Jan 05 2021Extinction coefficient in log scaleFigure 6. Plots of Extinction coefficient as a function of loss energy in log scale for (a) AgBr, AgCl, AgI, AlAs, AlN and AlSb, (b) c-BN, h-BN, CdS, c-CdSe, h-CdSe and CdTe, (c) C(diamond), GaAs, GaN, GaP, GaSb and GaSe, (d) Ge, InAs, InP, InSb, PbS and PbSe, (e) PbTe, Se, Si, c-SiC, h-SiC and SnTe, and (f) Te, c-ZnS, h-ZnS, ZnSe and ZnTe.7(a) (b) (c)(d) (e) (f)figures_opticalconstant_MDR.pdf Jan 05 2021Real part of dielectric function in linear scaleFigure 7. Plots of Real part of dielectric function as a function of loss energy in linear scale for (a) AgBr, AgCl, AgI, AlAs, AlN and AlSb, (b) c-BN, h-BN, CdS, c-CdSe, h-CdSe and CdTe, (c) C(diamond), GaAs, GaN, GaP, GaSb and GaSe, (d) Ge, InAs, InP, InSb, PbS and PbSe, (e) PbTe, Se, Si, c-SiC, h-SiC and SnTe, and (f) Te, c-ZnS, h-ZnS, ZnSe and ZnTe.8(a) (b) (c)(d) (e) (f)figures_opticalconstant_MDR.pdf Jan 05 2021Real part of dielectric function in log scaleFigure 8. Plots of Real part of dielectric function as a function of loss energy in log scale for (a) AgBr, AgCl, AgI, AlAs, AlN and AlSb, (b) c-BN, h-BN, CdS, c-CdSe, h-CdSe and CdTe, (c) C(diamond), GaAs, GaN, GaP, GaSb and GaSe, (d) Ge, InAs, InP, InSb, PbS and PbSe, (e) PbTe, Se, Si, c-SiC, h-SiC and SnTe, and (f) Te, c-ZnS, h-ZnS, ZnSe and ZnTe.9(a) (b) (c)(d) (e) (f)figures_opticalconstant_MDR.pdf Jan 05 2021Imaginary part of dielectric function in linear scaleFigure 9. Plots of Imaginary part of dielectric function as a function of loss energy in linear scale for (a) AgBr, AgCl, AgI, AlAs, AlN and AlSb, (b) c-BN, h-BN, CdS, c-CdSe, h-CdSe and CdTe, (c) C(diamond), GaAs, GaN, GaP, GaSb and GaSe, (d) Ge, InAs, InP, InSb, PbS and PbSe, (e) PbTe, Se, Si, c-SiC, h-SiC and SnTe, and (f) Te, c-ZnS, h-ZnS, ZnSe and ZnTe.10(a) (b) (c)(d) (e) (f)figures_opticalconstant_MDR.pdf Jan 05 2021Imaginary part of dielectric function in log scaleFigure 10. Plots of Imaginary part of dielectric function as a function of loss energy in log scale for (a) AgBr, AgCl, AgI, AlAs, AlN and AlSb, (b) c-BN, h-BN, CdS, c-CdSe, h-CdSe and CdTe, (c) C(diamond), GaAs, GaN, GaP, GaSb and GaSe, (d) Ge, InAs, InP, InSb, PbS and PbSe, (e) PbTe, Se, Si, c-SiC, h-SiC and SnTe, and (f) Te, c-ZnS, h-ZnS, ZnSe and ZnTe.11(a) (b) (c)(d) (e) (f)