ZnS (Wurtzite) – DFT Study
Crystal Structure: CIF Source: Ulrich F, Zachariasen W H Zeitschrift fur Kristallographie 62 (1925) 260-273 Ueber die kristallstruktur des alpha- und beta-CdS, sowie…
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Author: Manas Sharma
I'm a physicist specializing in computational material science with a PhD in Physics from Friedrich-Schiller University Jena, Germany. 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.
ZnS (cubic) – DFT Study
Crystal Structure: CIF Source: American Mineralogist 46 (1961) 1399-1411 Unit-cell edges of natural and synthetic sphalerites Locality: synthetic _database_code_amcsd 0000110 http://rruff.geo.arizona.edu/AMS/download.php?id=00200.cif&down=cif Simulated Powder…
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Dysprosium (Dy-HCP) – DFT Study
Crystal Structure: CIF Source: Spedding F H, Daane A H, Herrmann K W Acta Crystallographica 9 (1956) 559-563 The crystal structures and lattice…
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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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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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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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C++ Program to multiply two Matrices
One can define matrices in C++ using 2-D arrays. In this post I will assume, that you are familiar with the concepts of…
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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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Hermite Polynomial – C PROGRAM
In this post I’m gonna show you how to calculate Hermite polynomials using three different techniques: using recurrence relations, series representations, and numerical…
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