Computational exfoliation of atomically thin one-dimensional materials with application to Majorana bound states
Hadeel Moustafa, Peter Mahler Larsen, Morten N. Gjerding, Jens Jørgen Mortensen, Kristian S. Thygesen, Karsten W. Jacobsen
A systematic computational database for one-dimensional materials¶
If you are using data from this database in your research, please cite the following papers:
Download data:
c1db.dbBrowse data (WIP)
Brief description¶
The database includes one-dimensional materials with structural, thermodynamic, electronic, magnetic, and optical properties. The materials are studied in bulk as well as as isolated one-dimensional components. Density functional theory (DFT), as implemented in the GPAW electronic structure code, is used to calculate the properties. The Atomic Simulation Recipes (ASR) were used to create the workflow, which was then performed using the MyQueue task management. Below you’ll find the process script as well as a table with the numerical parameters used to calculate the various attributes.
Funding acknowledgements¶
The C1DB project has received funding from the VILLUM Center for Science of Sustainable Fuels and Chemicals and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program Grant No. 773122 (LIMA) and Grant agreement No. 951786 (NOMAD CoE)
Overview of methods and parameters used¶
If a parameter is not specified at a given step, its value equals that of the last step where it was specified:
Workflow step(s) |
Parameters |
|---|---|
Structure and energetics |
vacuum = 16 Å; \(k\)-point density = 6.0/Å\(^{-1}\); Fermi smearing = 0.05 eV; PW cutoff = 800 eV; xc functional = PBE, PBE-D3; maximum force = 0.01 eV/Å; maximum stress = 0.002 eV/Å\(^3\) |
PBE electronic properties |
\(k\)-point density = \(12.0/\mathrm{Å}^{-1}\) |
HSE band structure |
HSE06@PBE; \(k\)-point density = 8.0/Å\(^{-1}\) |
Key-value pairs¶
key |
description |
unit |
|---|---|---|
A |
Single-ion anisotropy (out-of-plane) |
meV |
E_B |
Exciton binding energy from BSE |
eV |
E_x |
Soc. total energy, x-direction |
meV/unit cell |
E_y |
Soc. total energy, y-direction |
meV/unit cell |
E_z |
Soc. total energy, z-direction |
meV/unit cell |
J |
Nearest neighbor exchange coupling |
meV |
N_nn |
Number of nearest neighbors |
|
PBED3_1D |
uid for 1D material calculated using PBE-D3 |
|
PBED3_3D |
uid for 3D material calculated using PBE-D3 |
|
PBE_1D |
uid for 1D material calculated using PBE |
|
Source |
Source |
|
Topology |
Band topology |
|
a |
Cell parameter a |
Å |
age |
Time since creation |
|
alpha |
Cell parameter alpha |
deg |
alphax |
Static total polarizability (x) |
Å |
alphax_el |
Static interband polarizability (x) |
Å |
alphax_lat |
Static lattice polarizability (x) |
Å |
alphay |
Static total polarizability (y) |
Å |
alphay_el |
Static interband polarizability (y) |
Å |
alphay_lat |
Static lattice polarizability (y) |
Å |
alphaz |
Static total polarizability (z) |
Å |
alphaz_el |
Static interband polarizability (z) |
Å |
alphaz_lat |
Static lattice polarizability (z) |
Å |
asr_id |
Material unique ID |
|
b |
Cell parameter b |
Å |
beta |
Cell parameter beta |
deg |
c |
Cell parameter c |
Å |
c_00 |
Stiffness tensor, 00-component |
N/m<sup>dim-1</sup> |
c_01 |
Stiffness tensor, 01-component |
N/m<sup>dim-1</sup> |
c_02 |
Stiffness tensor, 02-component |
N/m<sup>dim-1</sup> |
c_03 |
Stiffness tensor, 03-component |
N/m<sup>dim-1</sup> |
c_04 |
Stiffness tensor, 04-component |
N/m<sup>dim-1</sup> |
c_05 |
Stiffness tensor, 05-component |
N/m<sup>dim-1</sup> |
c_10 |
Stiffness tensor, 10-component |
N/m<sup>dim-1</sup> |
c_11 |
Stiffness tensor, 11-component |
N/m<sup>dim-1</sup> |
c_12 |
Stiffness tensor, 12-component |
N/m<sup>dim-1</sup> |
c_13 |
Stiffness tensor, 13-component |
N/m<sup>dim-1</sup> |
c_14 |
Stiffness tensor, 14-component |
N/m<sup>dim-1</sup> |
c_15 |
Stiffness tensor, 15-component |
N/m<sup>dim-1</sup> |
c_20 |
Stiffness tensor, 20-component |
N/m<sup>dim-1</sup> |
c_21 |
Stiffness tensor, 21-component |
N/m<sup>dim-1</sup> |
c_22 |
Stiffness tensor, 22-component |
N/m<sup>dim-1</sup> |
c_23 |
Stiffness tensor, 23-component |
N/m<sup>dim-1</sup> |
c_24 |
Stiffness tensor, 24-component |
N/m<sup>dim-1</sup> |
c_25 |
Stiffness tensor, 25-component |
N/m<sup>dim-1</sup> |
c_30 |
Stiffness tensor, 30-component |
N/m<sup>dim-1</sup> |
c_31 |
Stiffness tensor, 31-component |
N/m<sup>dim-1</sup> |
c_32 |
Stiffness tensor, 32-component |
N/m<sup>dim-1</sup> |
c_33 |
Stiffness tensor, 33-component |
N/m<sup>dim-1</sup> |
c_34 |
Stiffness tensor, 34-component |
N/m<sup>dim-1</sup> |
c_35 |
Stiffness tensor, 35-component |
N/m<sup>dim-1</sup> |
c_40 |
Stiffness tensor, 40-component |
N/m<sup>dim-1</sup> |
c_41 |
Stiffness tensor, 41-component |
N/m<sup>dim-1</sup> |
c_42 |
Stiffness tensor, 42-component |
N/m<sup>dim-1</sup> |
c_43 |
Stiffness tensor, 43-component |
N/m<sup>dim-1</sup> |
c_44 |
Stiffness tensor, 44-component |
N/m<sup>dim-1</sup> |
c_45 |
Stiffness tensor, 45-component |
N/m<sup>dim-1</sup> |
c_50 |
Stiffness tensor, 50-component |
N/m<sup>dim-1</sup> |
c_51 |
Stiffness tensor, 51-component |
N/m<sup>dim-1</sup> |
c_52 |
Stiffness tensor, 52-component |
N/m<sup>dim-1</sup> |
c_53 |
Stiffness tensor, 53-component |
N/m<sup>dim-1</sup> |
c_54 |
Stiffness tensor, 54-component |
N/m<sup>dim-1</sup> |
c_55 |
Stiffness tensor, 55-component |
N/m<sup>dim-1</sup> |
calculator |
ASE-calculator name |
|
cbm |
Conduction band minimum |
eV |
cbm_gw |
Conduction band minimum (G₀W₀) |
eV |
cbm_gw_nosoc |
Conduction band minimum w/o soc. (G₀W₀) |
eV |
cbm_hse |
Conduction band minimum (HSE06) |
eV |
cbm_hse_nosoc |
Conduction band minimum w/o soc. (HSE06) |
eV |
cell_area |
Area of unit-cell [\(Ų\)] |
|
charge |
Net charge in unit cell |
|e| |
charge_state |
Charge state |
|
class |
Material class |
|
cod_id |
COD id of parent bulk structure |
|
crystal_type |
Crystal type |
|
dE_zx |
Magnetic anisotropy (E<sub>z</sub> - E<sub>x</sub>) |
meV/unit cell |
dE_zy |
Magnetic anisotropy (E<sub>z</sub> - E<sub>y</sub>) |
meV/unit cell |
defect_name |
Defect name {type}_{position} |
|
defect_pointgroup |
Defect point group |
|
derived_from |
derived from |
|
dim_nclusters_0D |
Number of 0D clusters. |
|
dim_nclusters_1D |
Number of 1D clusters. |
|
dim_nclusters_2D |
Number of 2D clusters. |
|
dim_nclusters_3D |
Number of 3D clusters. |
|
dim_primary |
Dim. with max. scoring parameter |
|
dim_primary_score |
Dimensionality scoring parameter of primary dimensionality. |
|
dim_score_0123D |
Dimensionality score of dimtype=0123D |
|
dim_score_012D |
Dimensionality score of dimtype=012D |
|
dim_score_013D |
Dimensionality score of dimtype=013D |
|
dim_score_01D |
Dimensionality score of dimtype=01D |
|
dim_score_023D |
Dimensionality score of dimtype=023D |
|
dim_score_02D |
Dimensionality score of dimtype=02D |
|
dim_score_03D |
Dimensionality score of dimtype=03D |
|
dim_score_0D |
Dimensionality score of dimtype=0D |
|
dim_score_123D |
Dimensionality score of dimtype=123D |
|
dim_score_12D |
Dimensionality score of dimtype=12D |
|
dim_score_13D |
Dimensionality score of dimtype=13D |
|
dim_score_1D |
Dimensionality score of dimtype=1D |
|
dim_score_23D |
Dimensionality score of dimtype=23D |
|
dim_score_2D |
Dimensionality score of dimtype=2D |
|
dim_score_3D |
Dimensionality score of dimtype=3D |
|
dim_threshold_0D |
0D dimensionality threshold. |
|
dim_threshold_1D |
1D dimensionality threshold. |
|
dim_threshold_2D |
2D dimensionality threshold. |
|
dim_threshold_3D |
3D dimensionality threshold. |
|
dipz |
Out-of-plane dipole along +z axis |
e · Å/unit cell |
doi |
Monolayer reported DOI |
|
dos_at_ef_nosoc |
Density of states at the Fermi level w/o soc. |
states/(eV · unit cell) |
dos_at_ef_soc |
Density of states at the Fermi level |
states/(eV · unit cell) |
dynamic_stability_phonons |
Phonon dynamic stability (low/high) |
|
dynamic_stability_stiffness |
Stiffness dynamic stability (low/high) |
|
e_11 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_12 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_13 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_14 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_15 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_16 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_21 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_22 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_23 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_24 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_25 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_26 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_31 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_32 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_33 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_34 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_35 |
Piezoelectric tensor |
Å<sup>-1</sup> |
e_36 |
Piezoelectric tensor |
Å<sup>-1</sup> |
edft |
DFT total enrgy |
eV |
efermi |
Fermi level |
eV |
efermi_gw_nosoc |
Fermi level w/o soc. (G₀W₀) |
eV |
efermi_gw_soc |
Fermi level (G₀W₀) |
eV |
efermi_hse_nosoc |
Fermi level w/o soc. (HSE06) |
eV |
efermi_hse_soc |
Fermi level (HSE06) [eV] |
|
ehull |
Energy above convex hull |
eV/atom |
emass_cb_dir1 |
Conduction band effective mass, direction 1 |
m<sub>e</sub> |
emass_cb_dir2 |
Conduction band effective mass, direction 2 |
m<sub>e</sub> |
emass_cb_dir3 |
Conduction band effective mass, direction 3 |
m<sub>e</sub> |
emass_vb_dir1 |
Valence band effective mass, direction 1 |
m<sub>e</sub> |
emass_vb_dir2 |
Valence band effective mass, direction 2 |
m<sub>e</sub> |
emass_vb_dir3 |
Valence band effective mass, direction 3 |
m<sub>e</sub> |
energy |
Total energy |
eV |
etot |
Total energy |
eV |
evac |
Vacuum level |
eV |
evacdiff |
Vacuum level difference |
eV |
first_class_material |
A first class material marks a physical material. |
bool |
fmax |
Maximum force |
eV/Å |
folder |
Path to collection folder |
|
forces |
Forces on atoms |
eV/Å |
formula |
Chemical formula |
|
gamma |
Cell parameter gamma |
deg |
gap |
Band gap |
eV |
gap_dir |
Direct band gap |
eV |
gap_dir_gw |
Direct band gap (G₀W₀) |
eV |
gap_dir_gw_nosoc |
Direct gap w/o soc. (G₀W₀) |
eV |
gap_dir_hse |
Direct band gap (HSE06) |
eV |
gap_dir_hse_nosoc |
Direct gap w/o soc. (HSE06) [eV] |
|
gap_dir_nosoc |
Direct gap w/o soc. |
eV |
gap_gw |
Band gap (G₀W₀) |
eV |
gap_gw_nosoc |
Gap w/o soc. (G₀W₀) |
eV |
gap_hse |
Band gap (HSE06) |
eV |
gap_hse_nosoc |
Band gap w/o soc. (HSE06) [eV] |
|
gap_nosoc |
Gap w/o soc. |
eV |
has_inversion_symmetry |
Material has inversion symmetry |
|
hform |
Heat of formation |
eV/atom |
host_name |
Host formula |
|
icsd_id |
ICSD id of parent bulk structure |
|
id |
Uniqe row ID |
|
is_magnetic |
Material is magnetic |
|
kcbm |
k-point of HSE06 conduction band minimum |
|
kcbm_nosoc |
k-point of HSE06 conduction band minimum w/o soc |
|
kvbm |
k-point of HSE06 valence band maximum |
|
kvbm_nosoc |
k-point of HSE06 valence band maximum w/o soc |
|
lam |
Anisotropic exchange (out-of-plane) |
meV |
layergroup |
Layer group |
|
lgnum |
Layer group number |
|
magmom |
Magnetic moment |
μ_B |
magstate |
Magnetic state |
|
mass |
Sum of atomic masses in unit cell |
au |
minhessianeig |
Minimum eigenvalue of Hessian |
eV/Ų |
natoms |
Number of atoms |
|
ndim |
Dimensionality |
|
nspins |
Number of spins in calculator |
|
orbmag_max |
Maximum norm of local orbital magnetic moments |
μ_B |
orbmag_sum |
Sum of local orbital magnetic moments |
μ_B |
origin |
Label specifying generation procedure or origin of material |
|
pbc |
Periodic boundary conditions |
|
pdos_nosoc |
Projected density of states w/o soc. |
|
pdos_soc |
Projected density of states |
|
phi |
Easy axis, polar coordinates, phi |
radians |
phi0_km |
Berry phase spectrum localized in k0 |
|
phi0_pi_km |
Berry phase spectrum at k2=pi localized in k0 |
|
phi1_km |
Berry phase spectrum localized in k1 |
|
phi2_km |
Berry phase spectrum localized in k2 |
|
plasmafreq_vv |
Plasma frequency tensor |
Hartree |
plasmafrequency_x |
2D plasma frequency (x) |
eV/Å<sup>0.5</sup> |
plasmafrequency_y |
2D plasma frequency (y) |
eV/Å<sup>0.5</sup> |
pointgroup |
Point group |
|
s0_km |
Spin of berry phases localized in k0 |
|
s0_pi_km |
Spin of berry at phases at k2=pi localized in k0 |
|
s1_km |
Spin of berry phases localized in k1 |
|
s2_km |
Spin of berry phases localized in k3 |
|
sct |
Spin coherence time T2 |
ms |
smax |
Maximum stress on unit cell |
eV/ų |
spacegroup |
Space group (AA stacking) |
|
speed_of_sound_x |
Speed of sound (x) |
m/s |
speed_of_sound_y |
Speed of sound (y) |
m/s |
spgnum |
Space group number (AA stacking) |
|
spin |
Maximum value of S_z at magnetic sites |
|
spin_axis |
Magnetic easy axis |
|
spos |
Array: Scaled positions |
|
stiffness_tensor |
Stiffness tensor |
N/m<sup>dim-1</sup> |
stoichiometry |
Stoichiometry |
|
stresses |
Stress on unit cell |
eV/Å<sup>dim-1</sup> |
symbols |
Array: Chemical symbols |
|
thermodynamic_stability_level |
Thermodynamic stability level |
|
theta |
Easy axis, polar coordinates, theta |
radians |
uid |
Unique identifier |
|
unique_id |
Random (unique) ID |
|
user |
Username |
|
vbm |
Valence band maximum |
eV |
vbm_gw |
Valence band maximum (G₀W₀) |
eV |
vbm_gw_nosoc |
Valence band maximum w/o soc. (G₀W₀) |
eV |
vbm_hse |
Valence band maximum (HSE06) |
eV |
vbm_hse_nosoc |
Valence band maximum w/o soc. (HSE06) |
eV |
volume |
Volume of unit cell |
ų |
workfunction |
Work function (avg. if finite dipole) |
eV |
xc |
XC-functional |
Examples¶
WIP …