Dear all, I have a fairly general question and I hope I can pick someone's brain:
If an insulator or semiconductor is doped with a metal narrow bands determined by the crystal field emerge and often the fermi level lies within one of the bands, i.e. the "bands cut the fermi level", which is often called a characteristic of a conductor but in the bigger picture no electrons would be able to cross from the VB to the CB, i.e. the host system is an insulator. When attempting to calculate the phonons of a Mg7O8Fe supercell the dieletric constant (in the case of pure MgO eps~3.1) cannot be computed Electric Fields Calculation ik 1 ibnd 0 linter: root not converged 2.635E-07 .... .. End of electric fields calculation Dielectric constant in cartesian axis (****************** 0.000244141 -0.001708984 ) ( -0.000244141****************** 0.000244141 ) ( -0.000732422 0.000732422****************** ) And I am wondering if that system should be treated as a metal instead (epsil = .false.,) during the phonon run? -- &inputph prefix = 'MgO', epsil = .true., alpha_mix(1) =0.4 alpha_mix(2) =0.4 fildyn = 'MgO.dyn', ldisp = .true. fildvscf = 'dvscf' amass(1) = 24.30500 amass(2) = 15.99900 amass(3) = 55.84500 outdir='./', nq1=6, nq2=6, nq3=6, tr2_ph = 1.0d-12, / Any hint is welcome! Thanks in advance for your help and a nice Sunday everyone! Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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