WIEN2k (Kramers-Kronig) скачать в хорошем качестве

WIEN2k (Kramers-Kronig)

Sorry, "add intraband contribution 1/0" in case.inkram is 0 in non-metal case. Please see [1] http://www.wien2k.at/events/ws2006/Op... [2] http://www.wien2k.at/reg_user/textboo... [3] http://www.ifp.tuwien.ac.at/fileadmin... References [1] H. Salehi and H. Tolabinejad, Optics and Photonics Journal, 2011, 1, 75-80 WIEN2k, SrHfO3(cubic phase) = insulater the theoretical lattice constant (volume optimizin) a = 7.87 a.u. Rmt(Sr) = 2 au Rmt(Hf) = 2.2 au Rmt(O) = 1.5 au (* Atomic units = au = a.u.) the separation of the core and valance state: -6 Ry k point: 1000 k Gmax = 14 (case.in2) Energy: 0.0001 Ry cycle 11 (Ref.), cycle 14 (My case) Figure 1. (a) Real and (b) imaginary part of the dielectric function for SrHfO3 in cubic phase (a) Im Eps(zz) vs Energy (eV) (b) Rm Epsi(zz) vs Energy (eV) Figure 2. (a) Real and (b) imaginary part of the optical conductivity for SrHfO3 in cubic phase. (a) Optical Conductivity (10^15/sec) vs Energy (eV) (b) Im Optical Conductivity (10^15/sec) vs Energy (eV) Figure 3. The calculated optical parameters of the cubic SrHfO3 as a function of the photon energy (eV). (a), absorption coefficient,αω; (b), reflectivity coefficient Rω and (c), extinction coefficient kω. (a) Reflectivity (yy) ve Energy (eV) (b) Apsop. (10^4/cm) (c) Exitince Figure 4. Electron energy Loss spectroscopy for SrHfO3 cubic phase.