Germanium – DFT Study

Crystal Structure:

Ge (Diamond FCC)

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CIF Source:
Cooper A S
Acta Crystallographica 15 (1962) 578-582
Precise lattice constants of germanium, aluminum, gallium arsenide, uranium,
sulphur, quartz and sapphire
Locality: synthetic
Sample: at T = 24.6 C
_database_code_amcsd 0009269

http://rruff.geo.arizona.edu/AMS/download.php?id=10526.cif&down=cif

Simulated Powder XRD using VESTA:

X-Ray Wavelength: 1.54059 Angstrom

Simulation 1: GGA

Pseudopotential Used:

Ge.pbe-n-rrkjus_psl.1.0.0.UPF

PP Type: Ultrasoft
Exchange Correlation Functional: PBE-GGA
Non-linear core corrections are used.

Wavefunction Energy Cutoff: 20 Ry
Charge Density Energy Cutoff: 220 Ry
k – mesh: 8x8x8
Run Type: GGA-PBE

Total Energy vs Cutoff:

Cutoff(Ry)       Total Energy(Ry)

5                -93.78629932
10               -94.20616615
15               -94.25531942
18               -94.26356054
20               -94.26832366
22               -94.27156940
25               -94.27517056

Optimized Coordinates and Lattice Parameters:

CELL_PARAMETERS {angstrom}

5.766148              0.000000             0.000000
0.000000             5.766148             0.000000
0.000000             0.000000             5.766148

ATOMIC_POSITIONS {angstrom}

Ge             0.000000             0.000000             0.000000
Ge             0.000000             2.883074             2.883074
Ge             2.883074             0.000000             2.883074
Ge             2.883074             2.883074             0.000000
Ge             4.324611             4.324611             1.441537
Ge             4.324611             1.441537             4.324611
Ge             1.441537             4.324611             4.324611
Ge             1.441537             1.441537             1.441537

Bandstructure:

Band-gap: 0 eV

Density of States(DOS):

Input Files:

Ge DFCC Input files for Quantum Espresso

 

Acknowledgements:

I acknowledge the use of the following tools and packages in order to produce the above simulations.
Quantum Espresso(for DFT based simulations): http://www.quantum-espresso.org/
BURAI(for visualization and as a GUI for QE): http://nisihara.wixsite.com/burai
VESTA(for visualization and XRD simulations): http://jp-minerals.org/vesta/en/

References and Resources

 

I'm a physicist specializing in theoretical, computational and experimental condensed matter physics. I like to develop Physics related apps and softwares from time to time. Can code in most of the popular languages. Like to share my knowledge in Physics and applications using this Blog and a YouTube channel.



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