Korina Kuhar, Andrea Crovetto, Mohnish Pandey, Kristian Sommer Thygesen, Brian Joseph Seger, Peter C K Vesborg, Ole Hansen, Ib Chorkendorff, Karsten Wedel Jacobsen
Energy Environ. Sci., 2017,10, 2579-2593
Korina Kuhar, Andrea Crovetto, Mohnish Pandey, Kristian Sommer Thygesen, Brian Joseph Seger, Peter C K Vesborg, Ole Hansen, Ib Chorkendorff, Karsten Wedel Jacobsen
Energy Environ. Sci., 2017,10, 2579-2593
Download database: abs3.db
key |
description |
unit |
---|---|---|
ABS3_name |
Short chemical formula |
|
E_hull |
Energy of the convex hull (with respect to the most stable structure) |
eV |
E_relative_per_atom |
Energy per atom (with respect to the most stable structure) |
eV |
E_uncertainty_hull |
Uncertainty of the convex hull energy |
eV |
E_uncertainty_per_atom |
Uncertainty of the total energy |
eV |
GLLB_dir |
Direct band gap (GLLB-SC) |
eV |
GLLB_ind |
Indirect band gap (GLLB-SC) |
eV |
PBEsol_gap |
Band gap (PBEsol) |
eV |
isreference |
Is reference |
|
lattice |
Crystal system |
|
m_e |
Effective electron mass |
m<sub>e</sub> |
m_h |
Effective hole mass |
m<sub>e</sub> |
prototype |
prototype name |
Band gaps of TeHfS3 calculated in the different phases:
# creates: gaps.svg
import matplotlib.pyplot as plt
from ase.db import connect
db = connect('abs3.db')
indirect = []
direct = []
names = []
for row in db.select('TeHfS3', sort='GLLB_ind'):
indirect.append(row.GLLB_ind)
direct.append(row.GLLB_dir)
names.append(row.ABS3_name + '-' + row.prototype)
plt.plot(indirect, 'o', label='GLLBSC (indirect)')
plt.plot(direct, 'o', label='GLLBSC (direct)')
plt.xticks(range(len(names)), names, rotation=90)
plt.legend()
plt.ylabel('Gap [eV]')
plt.savefig('gaps.svg', bbox_inches='tight')