Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure

Qingfeng Zeng,1,* Junhui Peng,1 Artem R. Oganov,2,3,4,† Qiang Zhu,2 Congwei Xie,1 Xiaodong Zhang,5,1 Dong Dong,1 Litong Zhang,1 and Laifei Cheng1 1Science and Technology on Thermostructural Composite Materials Laboratory, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, People’s Republic of China 2Department of Geosciences, Center for Materials by Design, Institute for Advanced Computational Science, State University of New York, Stony Brook, New York 11794-2100, USA 3Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region 141700, Russia 4School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, People’s Republic of China 5Institute of Modern Physics, Northwest University, Xi’an, Shaanxi 710069, People’s Republic of China (Received 19 August 2013; published 18 December 2013)