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Opahle, Ingo, Madsen, Georg K. H., Drautz, Ralf (2012) High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides. Physical Chemistry Chemical Physics, 14 (47). 16197pp. doi:10.1039/c2cp41826f

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Reference TypeJournal (article/letter/editorial)
TitleHigh throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides
JournalPhysical Chemistry Chemical Physics
AuthorsOpahle, IngoAuthor
Madsen, Georg K. H.Author
Drautz, RalfAuthor
Year2012Volume14
Issue47
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c2cp41826fSearch in ResearchGate
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Mindat Ref. ID4018220Long-form Identifiermindat:1:5:4018220:7
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Full ReferenceOpahle, Ingo, Madsen, Georg K. H., Drautz, Ralf (2012) High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides. Physical Chemistry Chemical Physics, 14 (47). 16197pp. doi:10.1039/c2cp41826f
Plain TextOpahle, Ingo, Madsen, Georg K. H., Drautz, Ralf (2012) High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides. Physical Chemistry Chemical Physics, 14 (47). 16197pp. doi:10.1039/c2cp41826f
In(2012) Physical Chemistry Chemical Physics Vol. 14 (47) Royal Society of Chemistry (RSC)

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Opahle, Ingo, Parma, Alessandro, McEniry, Eunan J, Drautz, Ralf, Madsen, Georg K H (2013) High-throughput study of the structural stability and thermoelectric properties of transition metal silicides. New Journal of Physics, 15. 105010pp. doi:10.1088/1367-2630/15/10/105010
Chmielowski, Radoslaw, Péré, Daniel, Bera, Chandan, Opahle, Ingo, Xie, Wenjie, Jacob, Stéphane, Capet, Frédéric, Roussel, Pascal, Weidenkaff, Anke, Madsen, Georg K. H., Dennler, Gilles (2015) Theoretical and experimental investigations of the thermoelectric properties of Bi2S3. Journal of Applied Physics, 117 (12). 125103pp. doi:10.1063/1.4916528
Hatcher, Nicholas, Madsen, Georg K H, Drautz, Ralf (2014) Parameterized electronic description of carbon cohesion in iron grain boundaries. Journal of Physics: Condensed Matter, 26 (14). 145502pp. doi:10.1088/0953-8984/26/14/145502
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Bhattacharya, Sandip, Chmielowski, Radoslaw, Dennler, Gilles, Madsen, Georg K. H. (2016) Novel ternary sulfide thermoelectric materials from high throughput transport and defect calculations. Journal of Materials Chemistry A, 4. 11086-11093 doi:10.1039/c6ta04104c
Madsen, Georg K. H., McEniry, Eunan J., Drautz, Ralf (2011) Optimized orthogonal tight-binding basis: Application to iron. Physical Review B, 83 (18) doi:10.1103/physrevb.83.184119
Katre, Ankita, Drautz, Ralf, Madsen, Georg K H (2013) Modelling the lattice dynamics in SixGe1−xalloys. Journal of Physics: Condensed Matter, 25 (36). 365403pp. doi:10.1088/0953-8984/25/36/365403
McEniry, Eunan J, Drautz, Ralf, Madsen, Georg K H (2013) Environmental tight-binding modeling of nickel and cobalt clusters. Journal of Physics: Condensed Matter, 25 (11). 115502pp. doi:10.1088/0953-8984/25/11/115502
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Peverati, Roberto, Truhlar, Donald G. (2012) An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics. Physical Chemistry Chemical Physics, 14 (38). 13171pp. doi:10.1039/c2cp42025b
McEniry, Eunan J, Madsen, Georg K H, Drain, John F, Drautz, Ralf (2011) Tight-binding simulation of transition-metal alloys. Journal of Physics: Condensed Matter, 23 (27). 276004pp. doi:10.1088/0953-8984/23/27/276004
 
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