Abstract
Using an evolutionary algorithm for predicting crystal structures, we found the possible ordered phases of a nonstoichiometric niobium carbide NbC0.83, a compound with 1/6 vacant sites in the carbon sublattice.
References
1.
10.1016/j.mencom.2019.11.037_bib0005
Gusev
Disorder and Order in Strongly Nonstoichiometric Compounds. Transition Metal Carbides, Nitrides and Oxides,
2001
2.
Gusev A.I.
Physics-Uspekhi,
2014
3.
Gusev A.I.
Physics-Uspekhi,
2000
4.
5.
Kostenko M.G., Rempel A.A., Sharf S.V., Lukoyanov A.V.
Mendeleev Communications,
2017
6.
Kostenko M.G., Sharf S.V., Rempel A.A.
Mendeleev Communications,
2017
7.
Kostenko M.G., Rempel A.A.
Mendeleev Communications,
2018
8.
Gusev A.I.
Journal of Experimental and Theoretical Physics,
2013
9.
Gusev A.I.
Journal of Experimental and Theoretical Physics,
2009
10.
Goodenough J.B.
Physical Review B,
1972
11.
Huisman L.M., Carlsson A.E., Gelatt C.D., Ehrenreich H.
Physical Review B,
1980
12.
Andersson D.A., Korzhavyi P.A., Johansson B.
Physical Review B,
2005
13.
Graciani J., Márquez A., Sanz J.F.
Physical Review B,
2005
14.
Amano S., Bogdanovski D., Yamane H., Terauchi M., Dronskowski R.
Angewandte Chemie - International Edition,
2015
15.
Chtchelkatchev N.M., Ryltsev R.E., Kostenko M.G., Rempel A.A.
JETP Letters,
2018
16.
Oganov A.R., Glass C.W.
Journal of Chemical Physics,
2006
17.
Lyakhov A.O., Oganov A.R., Stokes H.T., Zhu Q.
Computer Physics Communications,
2013
18.
Oganov A.R., Lyakhov A.O., Valle M.
Accounts of Chemical Research,
2011
19.
Billingham J., Bell P.S., Lewis M.H.
Acta Crystallographica Section A,
1972
20.
Landesman J.P., Christensen A.N., Novion C.H., Lorenzelli N., Convert P.
Journal of Physics C Solid State Physics,
1985
21.
Christensen A.N., Knapstad B., Østvold T., Tammenmaa M., Volden H.V.
Acta Chemica Scandinavica,
1985
22.
Gusev A.I., Rempel A.A.
phys stat sol (a),
1986
23.
Kresse G., Furthmüller J.
Physical Review B,
1996
24.
Kresse G., Joubert D.
Physical Review B,
1999
25.
Perdew J.P., Burke K., Ernzerhof M.
Physical Review Letters,
1996
26.
Wu L., Wang Y., Yan Z., Zhang J., Xiao F., Liao B.
Journal of Alloys and Compounds,
2013
27.
WATANABE D., CASTLES J.R., JOSTSONS A., MALIN A.S.
Nature,
1966
28.
Watanabé D., Castles J.R., Jostsons A., Malin A.S.
Acta Crystallographica,
1967
29.
Gusev A.I.
Journal of Solid State Chemistry,
2013
30.
Gusev A.I., Rempel A.A.
phys stat sol (a),
1997