enquiry on possibe capabilities of YAMBO (chiroptical)
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enquiry on possibe capabilities of YAMBO (chiroptical)
Dear all
I would be very grateful if you could let me know of any possibility of computing chiroptical properties of solids (mainly for plasmons on metal surfaces) with YAMBO, which does not seem so common in periodic systems
regards
Manuel Perez Jigato
Luxembourg Institute of Science and Technology
PS natural optical rotation/circular dichroism etc (linear-reciprocal as compared to Faraday/Kerr effect or second-harmonic generation)
I would be very grateful if you could let me know of any possibility of computing chiroptical properties of solids (mainly for plasmons on metal surfaces) with YAMBO, which does not seem so common in periodic systems
regards
Manuel Perez Jigato
Luxembourg Institute of Science and Technology
PS natural optical rotation/circular dichroism etc (linear-reciprocal as compared to Faraday/Kerr effect or second-harmonic generation)
- Davide Sangalli
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Re: enquiry on possibe capabilities of YAMBO (chiroptical)
Dear Manuel,
if I understand what you mean, you should be able to compute the chiroptical properties using yambo kerr.
Just compile it (make yambo_kerr) and have a look to the tutorial you can find on he yambo website:
http://www.yambo-code.org/tutorials/KER ... /index.php
With yambo_kerr you have access to all chiroptical properties which can be described via the dielectric tensor.
Best,
D.
if I understand what you mean, you should be able to compute the chiroptical properties using yambo kerr.
Just compile it (make yambo_kerr) and have a look to the tutorial you can find on he yambo website:
http://www.yambo-code.org/tutorials/KER ... /index.php
With yambo_kerr you have access to all chiroptical properties which can be described via the dielectric tensor.
Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
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Re: enquiry on possibe capabilities of YAMBO (chiroptical)
Dear Davide
thanks for your reply
I have been looking at the link that you sent, and that seems to be consistent with the
literature I have looked at (magneto-optics)
I seem to have a problem with understanding the following: the bottom equation at the section "few equations"
in your tutorial on Fe Kerr MO seems to be consistent with the fundamental electrodynamics (equation 63 in "Magneto-optical effects in transition metal
systems", H Ebert, Rep Prog Phys 59 (1996) 1665-1735)
n = sqrt(epsilon)
where n is the complex refractive index and epsilon is the dielectric tensor
In fact, for natural circular dichroism and optical rotation, what you look at usually is the difference for both right-circularly polarised and
left circularly polarised light of either the real or the imaginary part of n, and, n has one extra term:
n = sqrt(epsilon*nu) +- alpha for both RCP and LCP
alpha is what I cannot find anywhere in the magneto-optics theory (nu is the magnetic permeability -macroscopic- which for non-magnets is 1, we can forget it)
regards
Manuel
PS alpha originates from the constitutive equations, like D = epsilon E + i alpha, B = nu H - i alpha (i is the square root of -1)
thanks for your reply
I have been looking at the link that you sent, and that seems to be consistent with the
literature I have looked at (magneto-optics)
I seem to have a problem with understanding the following: the bottom equation at the section "few equations"
in your tutorial on Fe Kerr MO seems to be consistent with the fundamental electrodynamics (equation 63 in "Magneto-optical effects in transition metal
systems", H Ebert, Rep Prog Phys 59 (1996) 1665-1735)
n = sqrt(epsilon)
where n is the complex refractive index and epsilon is the dielectric tensor
In fact, for natural circular dichroism and optical rotation, what you look at usually is the difference for both right-circularly polarised and
left circularly polarised light of either the real or the imaginary part of n, and, n has one extra term:
n = sqrt(epsilon*nu) +- alpha for both RCP and LCP
alpha is what I cannot find anywhere in the magneto-optics theory (nu is the magnetic permeability -macroscopic- which for non-magnets is 1, we can forget it)
regards
Manuel
PS alpha originates from the constitutive equations, like D = epsilon E + i alpha, B = nu H - i alpha (i is the square root of -1)
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Re: enquiry on possibe capabilities of YAMBO (chiroptical)
Dear Davide
the references I have been looking at are:
- IV Lindell, AH Sihvola, SA Tretyakov, "Electromagnetic waves in chiral and bi-isotropic media", Artech House, 1994
- Jan Kunes, "Magnetism and magneto-optics in DFT", Physica Scripta, Vol T109 (2004) 116-120
- H Ebert, "Magneto-optical effects in transition metal systems", Rep Prog Phys 59 (1996) 1665
- your PRB 2012 paper
regards
Manuel
the references I have been looking at are:
- IV Lindell, AH Sihvola, SA Tretyakov, "Electromagnetic waves in chiral and bi-isotropic media", Artech House, 1994
- Jan Kunes, "Magnetism and magneto-optics in DFT", Physica Scripta, Vol T109 (2004) 116-120
- H Ebert, "Magneto-optical effects in transition metal systems", Rep Prog Phys 59 (1996) 1665
- your PRB 2012 paper
regards
Manuel
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Re: enquiry on possibe capabilities of YAMBO (chiroptical)
Dear Davide
I forgot a couple of things in the consitutive equations (PS in two messages back), ie the cross-fields:
D = epsilon E + i alpha H
B = nu H - i alpha E
regards
Manuel
I forgot a couple of things in the consitutive equations (PS in two messages back), ie the cross-fields:
D = epsilon E + i alpha H
B = nu H - i alpha E
regards
Manuel
- Davide Sangalli
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Re: enquiry on possibe capabilities of YAMBO (chiroptical)
Dear Manuel,
yambo_kerr computes only epsilon, not alpha.
Best,
D.
yambo_kerr computes only epsilon, not alpha.
Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
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Re: enquiry on possibe capabilities of YAMBO (chiroptical)
But the dielectric function is ill-defined in 2D, so I want to know is the off-diagonal epsilon that yambo_kerr computes reliable?Davide Sangalli wrote: ↑Thu Apr 27, 2017 10:03 am Dear Manuel,
yambo_kerr computes only epsilon, not alpha.
Best,
D.
Best,
Thank you
- Davide Sangalli
- Posts: 610
- Joined: Tue May 29, 2012 4:49 pm
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Re: enquiry on possibe capabilities of YAMBO (chiroptical)
Yambo computes the dielectric function in 3D systems (epsilon) and the polarizability (alpha) for lower dimensional systems.
But in any case the quantity which relates the induced polarization to the external electric field.
In the post above Manuel was asking about the quantity relating the polarization to the external magnetic field.
Let me call it "beta". Indeed in the last release of the yambo code it is also possible to compute beta.
But this latter is an experimental feature, only available for moleculer and still under heavy development.
Some references.
https://arxiv.org/abs/2202.12702
https://arxiv.org/abs/2202.02079
Best,
D.
P.S.: please notice that now yambo does everything, no need to compile yambo_kerr anymore
But in any case the quantity which relates the induced polarization to the external electric field.
In the post above Manuel was asking about the quantity relating the polarization to the external magnetic field.
Let me call it "beta". Indeed in the last release of the yambo code it is also possible to compute beta.
But this latter is an experimental feature, only available for moleculer and still under heavy development.
Some references.
https://arxiv.org/abs/2202.12702
https://arxiv.org/abs/2202.02079
Best,
D.
P.S.: please notice that now yambo does everything, no need to compile yambo_kerr anymore
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/