Dear Gerhard,
I agree, this equation is not correct, it will be changed in the next
version.
Using your equation I can reproduce the Cu result of the JPCC paper and
also a few others.
However, for some unknown reasons, I get very different results for Mo,
and quite different for Cs, Ba and V, leading to a large improvement for
Mo and Ba, but worsening for Cs and V.
We use just the field as an energy and shift spin-up vs. dn potentials.
Still no idea why Cu became paramagnetic.
Regards and many thanks for the report
Peter
Am 24.05.2022 um 11:58 schrieb Fecher, Gerhard:
Dear Peter and Robert,
I was wondering about the equation (5.1) for the spin susceptibility given on
page 100 of the manual
For the molar suceptibility, one should not need to divide by the volume, and
the factor 6.258116 is strange to me.
The equation seems to not reflect the results published in J Phys Chem C 119
(2015) 19390.
I guess it should be
chi_s [cm^3/mol] = 0.5584939 *m[mu_B] / B[T]
if I got the involved values for the physical constants correct to convert from
atomic units to cgs.
This reproduces the result for the molar suceptibility that I tested for Cu at
a field of 200 T that is 11.17 x 10^-6 cm^3/mol.
(Note: conversion of susceptibility chi[SI]=4*pi*chi[cgs], care may also be
taken for which type of cell the calculation took place, in case of centered
cells.)
The volume susceptibility, which is dimensionless in SI units, is given by
chi_V = M/H = m / (H * V) = (m *mu_0) / (B * V)
M=m/V magnetisation = magnetic moment m per volume V, H magnetic field,
induction B = mu_0 * H, mu_0 vacuum permeability
(conversion of vacuum permeability from cgs to SI = 4*pi *10^-7, in SI system M
and H have the same physical unit A/m !)
Further, one needs because of chi_mol = chi_V * m_m / rho
m_m / rho = N_A * V (m_m = mass, rho = mass density, N_A = Avogadro
constant)
such that the V cancels out in the equation for the molar susceptibility.
Additional questions:
Does the programm use internally the magnetic induction in Tesla or the field
as an energy in Ry (B*mu_B) ?
Do you have meanwhile any idea why Cu in the above paper became paramagnetic
(chi>0) instead of diamagnetic (chi<0) ?
Hope I have no typos.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
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