Cobalt (Co-HCP) – DFT Study
Crystal Structure: CIF Source: Taylor A, Floyd R W Acta Crystallographica 3 (1950) 285-289 Precision measurements of lattice parameters of non-cubic crystals Locality:…
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Category: DFT
Posts on Density Functional Theory(DFT) and Quantum Espresso
Nickel (Ni) – DFT Study
Crystal Structure: CIF Source: Wyckoff R W G Crystal Structures 1 (1963) 7-83 Second edition. Interscience Publishers, New York, New York Cubic closest…
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Iron (Fe) – DFT Study
Crystal Structure: CIF Source: Wilburn D R, Bassett W A American Mineralogist 63 (1978) 591-596 Hydrostatic compression of iron and related compounds: An…
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Germanium – DFT Study
Crystal Structure: CIF Source: Cooper A S Acta Crystallographica 15 (1962) 578-582 Precise lattice constants of germanium, aluminum, gallium arsenide, uranium, sulphur, quartz…
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CdS (Wurtzite) – DFT Study
Crystal Structure: CIF Source: Ulrich F, Zachariasen W Zeitschrift fur Kristallographie 62 (1925) 260-273 Ueber die Kristallstruktur des alpha- und $-beta Cd S,…
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CdS (cubic) – DFT Study
Crystal Structure: CIF Source: American Mineralogist 40 (1955) 555-559 Hawleyite, isometric cadmium sulphide, a new mineral _database_code_amcsd 0000070 http://rruff.geo.arizona.edu/AMS/download.php?id=00160.cif&down=cif Simulated Powder XRD using…
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ZnO (Hexagonal) – DFT Study
Crystal Structure: CIF Source: Kihara K, Donnay G The Canadian Mineralogist 23 (1985) 647-654 Anharmonic thermal vibrations in ZnO Model: 2-c, at T…
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TiO2 (Anatase) – DFT Study
Crystal Structure: CIF Source: Acta Crystallographica B47 (1991) 462-468 Structural and thermal parameters for rutile and anatase Locality: synthetic _database_code_amcsd 0019093 http://rruff.geo.arizona.edu/AMS/CIF_text_files/11272_cif.txt Simulated…
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Silicon – DFT Study
The following is a DFT based study of Silicon (Diamond FCC) crystal using the package Quantum Espresso. Crystal Structure: CIF Source: Wyckoff R…
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