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): 0.005I

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	-73.14	-73.14	-73.14
n-PowerFactor	1715.41	1715.42	1715.42
n-Conductivity	320686.57	320686.68	320687.08
n-ZT	0.17	0.17	0.17
p-Seebeck	-73.11	-73.11	-73.11
p-PowerFactor	1693.19	1693.19	1693.19
p-Conductivity	316814.44	316814.55	316814.95
p-ZT	0.17	0.17	0.17

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: 10.9585 μ_B

Magnetic moment per atom: 0.391375 μ_B

Magnetization

Elements	s	p	d	tot
Be	0.006	0.039	0.0	0.045
Be	0.006	0.039	0.0	0.045
Be	-0.001	0.002	0.0	0.001
Be	-0.001	0.007	0.0	0.006
Be	-0.0	0.002	0.0	0.002
Be	-0.001	0.006	0.0	0.005
Be	-0.001	0.006	0.0	0.005
Be	-0.002	0.004	0.0	0.002
Be	-0.001	0.002	0.0	0.001
Be	-0.001	0.004	0.0	0.003
Be	-0.001	0.007	0.0	0.006
Be	-0.0	0.001	0.0	0.001
Be	-0.001	0.004	0.0	0.003
Be	-0.001	0.001	0.0	0.0
Be	-0.001	0.007	0.0	0.006
Be	-0.001	0.001	0.0	0.0
Be	-0.0	0.001	0.0	0.001
Be	-0.001	0.0	0.0	-0.0
Be	-0.0	0.002	0.0	0.002
Be	-0.001	0.002	0.0	0.001
Be	-0.002	0.004	0.0	0.002
Be	-0.001	0.007	0.0	0.006
Be	-0.001	0.0	0.0	-0.0
Be	-0.002	0.005	0.0	0.004
Be	-0.001	0.002	0.0	0.001
Be	-0.002	0.005	0.0	0.004
Pu	0.041	0.002	0.175	5.01
Pu	0.041	0.002	0.175	5.01

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See also

Links to other databases or papers are provided below

mp-337

ICSD-ID: 58731

AFLOW link

MP link
mp-337

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