Pressure-induced novel compounds in the Hf-O system from first-principles calculations

Jin Zhang,1,* Artem R. Oganov,2,1,3,4,† Xinfeng Li,5 Kan-Hao Xue,6 Zhenhai Wang,7 and Huafeng Dong8 1Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, New York 11794-2100, USA 2Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 5 Nobel Street, Moscow 143026, Russia 3Science and Technology on Thermostructural Composite Materials Laboratory, International Center for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, People’s Republic of China 4Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region 141700, Russia 5State Key Laboratory for Mechanical Behavior of Materials, School of Materials Science and Engineering, Xi’an Jiaotong University, Xi’an, 710049, People’s Republic of China 6School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan 430074, China 7Peter Grünberg Research Center, Nanjing University of Posts and Telecommunications, Nanjing, Jiangsu 210003, China 8School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006, China (Received 9 August 2015; revised manuscript received 7 October 2015; published 13 November 2015)