Structure Prediction of Binary Pernitride MN2 Compounds (M=Ca, Sr, Ba, La, and Ti)

Erstveröffentlichung
2013
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Wissenschaftlicher Artikel


Authors
Kulkarni, A.
Schoen, J. C.
Doll, K.
Jansen, M.
Faculties
Fakultät für Naturwissenschaften
Institutions
Institut für Elektrochemie
Published in
Chemistry - An Asian Journal ; 8 (2013), 4. - S. 743-754. - ISSN 1861-4728. - eISSN 1861-471X
Link to publication
https://dx.doi.org/10.1002/asia.201200794
Keywords
ab initio calculations; pernitrides; structure prediction; titanium; transition metals; CRYSTAL-STRUCTURE PREDICTION; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; HIGH-PRESSURE; GLOBAL EXPLORATION; CHEMICAL-SYSTEMS; HAFNIUM NITRIDE; CA-N; LANDSCAPE
Dewey Decimal Group
DDC 540 / Chemistry & allied sciences
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