OMXsigmaxy

This is a post-processing code for computing anomalous Hall conductivity in OpenMX by expanded Fukui-Hatsugai-Suzuki method [J. Phys. Soc. Jpn. 74, 1674 (2005)]. This code will be included in OpenMX (Original Fukui-Hatsugai-Suzuki method was implemented in OpenMX3.9). This code can compute the metallic system efficiently, so this is suitable for thermoelectric material design based on the high-throughput first-principles screening.

Please cite the following article:

• Hikaru Sawahata, Naoya Yamaguchi, Susumu Minami, and Fumiyuki Ishii, First-principles calculation of anomalous Hall and Nernst conductivity by local Berry phase, Phys. Rev. B. 107, 024404 (2023).

Installation (how to make)

Please see the OpenMX manual. If you success the installation and compiling of OpenMX, you have to use same compiler option by specifying CC, FC and LIB in makefile. If you use MateriApps LIVE! environment, you can use our code by specifying the compiler option as:

 CC = mpicc -O3 -fopenmp -I/usr/include
 LIB = -L/usr/lib -llapack -lblas -lgfortran -lmpi_mpifh

and please type as

$ make

on your terminal. An executable file 'sigmaxy' will be generated.

How to excute

Please prepare '.scfout' file in OpenMX by turning on SCF calculation's option as

HS.fileout   on

Please refere to OpenMX manual and How to use calB.c.

And, you can execute 'sigmaxy' as

($PATH)/sigmaxy ($SystemName).scfout > (Standard output file)

or

($PATH)/sigmaxy ($SystemName).scfout < sigmaxy.in > (Standard output file)

After carrying out calculation, you can obtain '($SystemName).scfout.AHC.dat'. This file stores the anomalous Hall conductivity on every chemical energy as:

# Chemical Energy (eV)  sigma_yz   sigma_zx   sigma_xy
...
...

Input parameter

Please specify the input parameters in 'sigmaxy.in' as:

Elow Ehigh Emesh
Mesh_Number
AHC_Unit ([0]S/cm or [1]e^2/h)
[0]2D or [1]3D?

For example, in Febcc case,

-1.0 1.0 400
200 200 200
0
1

this code compute a chemical potential dependence of \sigma_{xy} -0.5 eV to 0.5 eV (energy mesh number is 400 and descritized integration mesh is 100*100*100).

Contact

Please raise an issue or send a e-mail to sawahata@cphys.s.kanazawa-u.ac.jp.