Atoms: GaN

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18
ICSD id of parent bulk structure	ICSD 159250
Mono/few-layer report(s)	10.1038/nmat4742

Stability
Energy above convex hull [eV/atom]	0.416
Heat of formation [eV/atom]	-0.003
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	1.877
Band gap (HSE06) [eV]	3.090
Band gap (G₀W₀) [eV]	4.465

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.268	0.000	0.000	Yes
2	-1.634	2.831	0.000	Yes
3	0.000	0.000	15.000	No

Lengths [Å]	3.268	3.268	15.000
Angles [°]	90.000	90.000	120.000

Convex hull

GaN (1GaN-1)
Heat of formation [eV/atom]	-0.00
Energy above convex hull [eV/atom]	0.42

Monolayers from C2DB
GaN, (1GaN-1)	-0.00 eV/atom
Ga4, (4Ga-1)	0.16 eV/atom
N14, (14N-1)	1.65 eV/atom

Bulk crystals from OQMD123
Ga2N2	-0.42 eV/atom
Ga4	0.00 eV/atom
N8	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	139.32	68.78	0.00
yy	68.67	139.22	0.00
xy	0.00	0.00	70.58

Stiffness tensor eigenvalues
Eigenvalue 0	70.55 N/m
Eigenvalue 1	70.58 N/m
Eigenvalue 2	207.99 N/m

Phonons

Property	Value
Minimum eigenvalue of Hessian [eV/Ų]	-0.00

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	-3.67	-3.53	-0.05
M	-0.55	0.88	-1.26
K	-0.42	-0.41	-0.04
kVBM	-0.42	-0.41	-0.04

	xx	yy	xy
Band Gap	-9.91	-9.92	0.02

DCB (eV)	xx	yy	xy
Γ	-10.33	-10.32	-0.02
M	-6.59	-1.93	-4.05
K	-5.29	-5.28	-0.01
kCBM	-10.33	-10.32	-0.02

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	1.03 m0
Max eff. mass	1.40 m0
DOS eff. mass	1.19 m0
Crystal coordinates	[0.333, 0.333]
Warping parameter	-0.008
Barrier height	> 47.3 meV
Distance to barrier	> 0.0221 Å-1

Property (CBM)	Value
Min eff. mass	0.23 m0
Max eff. mass	0.23 m0
DOS eff. mass	0.23 m0
Crystal coordinates	[0.000, 0.000]
Warping parameter	0.000
Barrier height	> 304.6 meV
Distance to barrier	> 0.0221 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	3.09
KVP: Direct band gap (HSE06) [eV]	3.48
Valence band maximum wrt. vacuum level (HSE06)	-6.23 eV
Conduction band minimum wrt. vacuum level (HSE06)	-3.14 eV

Electronic band structure (G₀W₀@PBE)

Property	Value
Band gap (G₀W₀) [eV]	4.47
Direct band gap (G₀W₀) [eV]	5.02
Valence band maximum wrt. vacuum level (G₀W₀)	-6.90 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-2.43 eV

Born charges

ZGaij	ux	uy	uz
Px	3.20	-0.00	0.00
Py	0.00	3.20	-0.00
Pz	0.00	-0.00	0.36

ZNij	ux	uy	uz
Px	-3.20	-0.00	0.00
Py	-0.00	-3.20	-0.00
Pz	0.00	-0.00	-0.36

Second harmonic generation

Element	Relations
yyy	yyy=-xxy=-yxx=-xyx
Others	0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	1.373
Static interband polarizability at (y) [Å]	1.373
Static interband polarizability at (z) [Å]	0.192
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	0.66
Phonons only (y)	0.66
Phonons only (z)	0.08
Total (phonons + electrons) (x)	2.03
Total (phonons + electrons) (y)	2.03
Total (phonons + electrons) (z)	0.27

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	208.4	1
Mode 3	783.7	2

Optical absorption (BSE and RPA)

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	1.12

Bader charges

#	Chemical symbol	Charges [|e|]
0	Ga	1.47
1	N	-1.47

Piezoelectric tensor

cij (e/Ådim-1)	xx	yy	xy
x	0.00	0.00	-0.11
y	-0.11	0.11	0.00
z	0.00	-0.00	-0.00

cclampedij (e/Ådim-1)	xx	yy	xy
x	0.00	0.00	0.16
y	0.16	-0.16	0.00
z	-0.00	-0.00	-0.00

Shift current

Element	Relations
yyy	yyy=-xyx=-yxx=-xxy
Others	0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz

Miscellaneous

Miscellaneous details
Unique ID	1GaN-1
Number of atoms	2
Number of species	2
Formula	GaN
Reduced formula	GaN
Stoichiometry	AB
Unit cell area [Å2]	9.252
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/GaN/GaN-c973e283b023
Old uid	GaN-c973e283b023
Inversion symmetry	No
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18
Band gap [eV]	1.877
gap_dir	2.365
gap_dir_nosoc	2.382
Vacuum level [eV]	1.896
Fermi level [eV]	-2.485
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	3.090
gap_dir_hse	3.481
vbm_hse	-4.331
cbm_hse	-1.241
Band gap (G₀W₀) [eV]	4.465

Miscellaneous details
gap_dir_gw	5.019
vbm_gw	-5.003
cbm_gw	-0.538
E_B	1.121
Static interband polarizability at (x) [Å]	1.373
Static interband polarizability at (y) [Å]	1.373
Static interband polarizability at (z) [Å]	0.192
Static polarizability (phonons) (x) [Å]	0.661
Static polarizability (phonons + electrons) (x) [Å]	2.034
Static polarizability (phonons) (y) [Å]	0.661
Static polarizability (phonons + electrons) (y) [Å]	2.033
Static polarizability (phonons) (z) [Å]	0.077
Static polarizability (phonons + electrons) (z) [Å]	0.269
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-11.262
ICSD id of parent bulk structure	ICSD 159250
Mono/few-layer report(s)	10.1038/nmat4742
Magnetic state	NM
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	0.000
Magnetic anisotropy energy, yz [meV/unit cell]	0.000
Energy above convex hull [eV/atom]	0.416
Heat of formation [eV/atom]	-0.003