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Category: DFT

Posts on Density Functional Theory(DFT) and related softwares

Nickel (Ni) – DFT Study

DFT Simulations DatabaseDec 22, 2017Dec 22, 2017 Manas Sharma

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

DFT Simulations DatabaseDec 21, 2017Dec 21, 2017 Manas Sharma

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

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

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

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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Installing Quantum Espresso on Windows – TUTORIAL

Quantum EspressoSep 17, 2017Apr 16, 2020 Manas Sharma

Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on…

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Important Notes on Quantum Espresso

Quantum EspressoJul 11, 2017 Manas Sharma

The following are some of the Frequently asked questions about Quantum Espresso. These are also based on my own personal experiences and doubts.…

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