JVASP-30607

Structure
Electronic
Potential
Thermoelectric
Magnetic
See also

JARVIS-ID:JVASP-30607	Functional:optB88-vdW	Primitive cell	Primitive cell	Conventional cell	Conventional cell
Chemical formula:CrO3	Formation energy/atom (eV):-0.945	a 5.602 Å	α:90.0 °	a 5.602 Å	α:90.0 °
Space-group :P6_3cm, 185	Relaxed energy/atom (eV):-4.9446	b 5.602 Å	β:90.0 °	b 5.602 Å	β:90.0 °
Calculation type:Bulk	SCF bandgap (eV):0.021	c 10.542 Å	γ:120.0 °	c 10.542 Å	γ:120.0 °
Crystal system:hexagonal	Point group:6mm	Density (gcm^-3):3.48	Volume (Å³):286.47	nAtoms_prim:24	nAtoms_conv:24

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Structural analysis [Reference]

The following shows the X-ray diffraction (XRD)[Source-code] pattern and the Radial distribution function (RDF) plots [Source-code]. XRD peaks should be comparable to experiments for bulk structures. Relative intensities may differ. For mono- and multi-layer structures , we take the z-dimension during DFT calculation for XRD calculations, which may differ from the experimental set-up.

Electronic structure [Reference]

The following shows the electronic density of states and bandstructure [Source-code]. DFT is generally predicted to underestimate bandgap of materials. Accurate band-gaps are obtained with higher level methods (with high computational requirement) such as HSE, GW , which are under progress. If available, MBJ data should be comparable to experiments also. Total DOS, Orbital DOS and Element dos [Source-code] buttons are provided for density of states options. Energy is rescaled to make Fermi-energy zero. In the bandstructure plot [Source-code], spin up is shown with blue lines while spin down are shown with red lines. Non-degenerate spin-up and spin-down states (if applicable) would imply a net orbital magnetic moment in the system. Fermi-occupation tolerance for bandgap calculation is chosen as 0.001.

High-symmetry kpoints based bandgap (eV): 0.002I

Electrostatic potential [Reference]

The following plot shows the plane averaged electrostatic potential (ionic+Hartree) along x, y and z-directions. The red line shows the Fermi-energy while the green line shows the maximum value of the electrostatic potential. For slab structures (with vacuum along z-direction), the difference in these two values can be used to calculate work-function of the material.

Thermoelectric properties [Reference]

Thermoelectric properties are calculated using BoltzTrap code [Source-code]. Electron and hole mass tensors (useful for semiconductors and insulators mainly)are given at 300 K [Source-code]. Following plots show the Seebeck coefficient and ZT factor (eigenvalues of the tensor shown) at 300 K along three different crystallographic directions. Seebeck coefficient and ZT plots can be compared for three different temperatures available through the buttons given below. Generally very high Kpoints are needed for obtaining thermoelectric properties. We assume the Kpoints obtained from above convergence were sufficient [Source-code].

WARNING: Constant relaxation time approximation (10^-14 s) and only electronic contribution to thermal conductivity were utilized for calculating ZT.

Electron mass tensor (m_e unit)


0.0	0.0	-0.0
0.0	0.0	0.0
-0.0	0.0	0.0

Hole mass tensor (m_e unit)

0.0	0.0	-0.0
0.0	0.0	0.0
-0.0	0.0	0.0

n-& p-type Seebeck coeff. (µV/K), power-factor (µW/(mK²)), conductivity (1/(Ω*m)), zT (assuming lattice part of thermal conductivity as 1 W/(mK)) at 600K and 10²⁰ cm^-3 doping. For mono/multi-layer materials consider Seebeck-coeff only.)

Property	xx	yy	zz
n-Seebeck	-15.8	-15.8	0.89
n-PowerFactor	0.01	452.23	452.23
n-Conductivity	18255.48	1811284.8	1811285.0
n-ZT	0.0	0.01	0.01
p-Seebeck	-17.26	-17.26	5.68
p-PowerFactor	0.59	535.91	535.91
p-Conductivity	18370.69	1798627.6	1798627.8
p-ZT	0.0	0.01	0.01

Magnetic moment [Reference]

The orbital magnetic moment was obtained after SCF run. This is not a DFT+U calculation, hence the data could be used to predict zero or non-zero magnetic moment nature of the material only.

Total magnetic moment: 3.5572 μ_B

Magnetic moment per atom: 0.148216666667 μ_B

Magnetization

Elements	s	p	d	tot
Cr	-0.001	0.014	-0.197	-0.184
Cr	-0.002	0.014	-0.192	-0.18
Cr	-0.002	0.018	-0.173	-0.157
Cr	-0.002	0.018	-0.173	-0.157
Cr	-0.002	0.014	-0.192	-0.18
Cr	-0.001	0.014	-0.197	-0.185
O	0.003	0.047	0.0	0.049
O	0.003	0.047	0.0	0.05
O	0.002	0.048	0.0	0.05
O	0.002	0.048	0.0	0.05
O	-0.0	0.034	0.0	0.034
O	-0.0	0.034	0.0	0.034
O	0.001	0.111	0.0	0.113
O	0.001	0.111	0.0	0.113
O	0.001	0.11	0.0	0.111
O	0.001	0.11	0.0	0.111
O	0.001	0.111	0.0	0.113
O	0.001	0.111	0.0	0.112
O	0.014	0.504	0.0	0.518
O	0.015	0.5	0.0	0.514
O	0.014	0.493	0.0	0.507
O	0.014	0.493	0.0	0.506
O	0.014	0.5	0.0	0.514
O	0.014	0.505	0.0	0.519

Structural analysis [Reference]

Electronic structure [Reference]

Electrostatic potential [Reference]

Thermoelectric properties [Reference]

Electron mass tensor (me unit)

Hole mass tensor (me unit)

n-& p-type Seebeck coeff. (µV/K), power-factor (µW/(mK2)), conductivity (1/(Ω*m)), zT (assuming lattice part of thermal conductivity as 1 W/(mK)) at 600K and 1020 cm-3 doping. For mono/multi-layer materials consider Seebeck-coeff only.)

Magnetic moment [Reference]

See also

Electron mass tensor (m_e unit)

Hole mass tensor (m_e unit)

n-& p-type Seebeck coeff. (µV/K), power-factor (µW/(mK²)), conductivity (1/(Ω*m)), zT (assuming lattice part of thermal conductivity as 1 W/(mK)) at 600K and 10²⁰ cm^-3 doping. For mono/multi-layer materials consider Seebeck-coeff only.)