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
Ph.D. researcher at Friedrich-Schiller University Jena, Germany. I’m a physicist specializing in computational material science. I write efficient codes for simulating light-matter interactions at atomic scales. I like to develop Physics, DFT, and Machine Learning related apps and software from time to time. Can code in most of the popular languages. I like to share my knowledge in Physics and applications using this Blog and a YouTube channel.