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 1D materials with application to Majorana bound states

Hadeel Moustafa, Peter Mahler Larsen, Morten N. Gjerding, Jens Jørgen Mortensen, Kristian S. Thygesen, Karsten W. Jacobsen

preprint

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

E_x

Soc. total energy, x-direction

eV/unit cell

E_y

Soc. total energy, y-direction

eV/unit cell

E_z

Soc. total energy, z-direction

eV/unit cell

age

Time since creation

asr_id

Material unique ID

c_11

Stiffness tensor, 11-component

N/m<sup>dim-1</sup>

calculator

ASE-calculator name

cbm

Conduction band minimum

eV

cbm_hse

Conduction band minimum (HSE06)

eV

charge

Net charge in unit cell

|e|

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

dipz

Out-of-plane dipole along +z axis

e · Å/unit cell

dynamic_stability_phonons

Phonon dynamic stability (low/high)

dynamic_stability_stiffness

Stiffness dynamic stability (low/high)

efermi

Fermi level

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>

energy

Total energy

eV

evac

Vacuum level

eV

evacdiff

Vacuum level difference

eV

fmax

Maximum force

eV/Ang

folder

Path to collection folder

formula

Chemical formula

gap

Band gap

eV

gap_dir

Direct band gap

eV

gap_dir_hse

Direct band gap (HSE06)

eV

gap_dir_nosoc

Direct gap w/o soc.

eV

gap_hse

Band gap (HSE06)

eV

gap_nosoc

Gap w/o soc.

eV

has_asr_bandstructure

asr.bandstructure is calculated

has_asr_bandstructure_calculate

asr.bandstructure@calculate is calculated

has_asr_convex_hull

asr.convex_hull is calculated

has_asr_database_fromtree

asr.database.fromtree is calculated

has_asr_database_material_fingerprint

asr.database.material_fingerprint is calculated

has_asr_emasses

asr.emasses is calculated

has_asr_emasses_refine

asr.emasses@refine is calculated

has_asr_emasses_validate

asr.emasses@validate is calculated

has_asr_gs

asr.gs is calculated

has_asr_gs_calculate

asr.gs@calculate is calculated

has_asr_hse

asr.hse is calculated

has_asr_hse_calculate

asr.hse@calculate is calculated

has_asr_magnetic_anisotropy

asr.magnetic_anisotropy is calculated

has_asr_magstate

asr.magstate is calculated

has_asr_phonons

asr.phonons is calculated

has_asr_phonons_calculate

asr.phonons@calculate is calculated

has_asr_projected_bandstructure

asr.projected_bandstructure is calculated

has_asr_relax

asr.relax is calculated

has_asr_setup_magnetize

asr.setup.magnetize is calculated

has_asr_setup_params

asr.setup.params is calculated

has_asr_setup_strains

asr.setup.strains is calculated

has_asr_stiffness

asr.stiffness is calculated

has_asr_structureinfo

asr.structureinfo is calculated

has_inversion_symmetry

Material has inversion symmetry

hform

Heat of formation

eV/atom

id

Uniqe row ID

is_magnetic

Material is magnetic

magmom

Magnetic moment

au

magstate

Magnetic state

mass

Sum of atomic masses in unit cell

au

minhessianeig

Minimum eigenvalue of Hessian

\(eV/Ų\)

natoms

Number of atoms

nspins

Number of spins in calculator

pbc

Periodic boundary conditions

pointgroup

Point group

smax

Maximum stress on unit cell

eV/Ang<sup>3</sup>

spacegroup

Space group

spgnum

Space group number

spin_axis

Magnetic easy axis

stoichiometry

Stoichiometry

thermodynamic_stability_level

Thermodynamic stability level

uid

Unique identifier

unique_id

Random (unique) ID

user

Username

vbm

Valence band maximum

eV

vbm_hse

Valence band maximum (HSE06)

eV

volume

Volume of unit cell

Ang<sup>3</sup>

workfunction

Work function (avg. if finite dipole)

eV

Examples

WIP …