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Category: DFT Simulations Database

A database of DFT simulations for numerous solid systems performed using Quantum Espresso

CdS (Wurtzite) – DFT Study

DFT Simulations DatabaseDec 19, 2017Dec 20, 2017 Manas Sharma

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

DFT Simulations DatabaseDec 19, 2017Dec 25, 2017 Manas Sharma

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

DFT Simulations DatabaseDec 15, 2017Dec 19, 2017 Manas Sharma

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

DFT Simulations DatabaseNov 13, 2017Dec 19, 2017 Manas Sharma

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

DFT Simulations DatabaseNov 12, 2017Dec 19, 2017 Manas Sharma

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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