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)

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	-49.28	-22.47	129.76
n-PowerFactor	77.73	85.57	3988.95
n-Conductivity	31142.7	32004.39	232753.93
n-ZT	-0.02	0.03	0.58
p-Seebeck	-43.23	-16.87	127.52
p-PowerFactor	58.43	76.95	4135.47
p-Conductivity	30596.02	31259.22	250271.43
p-ZT	-0.02	0.02	0.58

Temp-100 K Temp-300 K Temp-600 K

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: 4.0 μ_B

Magnetic moment per atom: 0.166666666667 μ_B

Magnetization

Elements	s	p	d	tot
Cr	0.004	0.008	0.891	0.903
Cr	0.004	0.008	0.897	0.91
Cr	0.004	0.008	0.897	0.91
Cr	0.004	0.008	0.891	0.903
Bi	-0.002	0.084	0.002	0.084
Bi	-0.002	0.084	0.002	0.084
Bi	-0.002	0.084	0.002	0.084
Bi	-0.002	0.084	0.002	0.084
O	0.001	-0.012	0.0	-0.011
O	0.0	-0.019	0.0	-0.019
O	0.0	-0.01	0.0	-0.009
O	0.001	-0.019	0.0	-0.019
O	0.0	-0.008	0.0	-0.008
O	0.001	-0.02	0.0	-0.02
O	0.0	-0.019	0.0	-0.019
O	0.001	-0.011	0.0	-0.011
O	0.001	-0.011	0.0	-0.011
O	0.0	-0.019	0.0	-0.019
O	0.001	-0.02	0.0	-0.02
O	0.0	-0.008	0.0	-0.008
O	0.001	-0.019	0.0	-0.019
O	0.0	-0.01	0.0	-0.009
O	0.0	-0.019	0.0	-0.019
O	0.001	-0.012	0.0	-0.011

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See also

Links to other databases or papers are provided below

mp-773333

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