A systematic computational database for one-dimensional materials

If you are using data from this database in your research, please cite the following papers:

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

Phys. Rev. Materials 6, 064202 – Published 29 June 2022

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 …