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

Jin Zhang, Artem R. Oganov, Xinfeng Li, Kan Hao Xue, Zhenhai Wang, Huafeng Dong

Research output: Contribution to journalArticlepeer-review

34 Citations (Scopus)


Using first-principles evolutionary simulations, we have systematically investigated phase stability in the Hf-O system at pressure up to 120 GPa. New compounds Hf5O2,Hf3O2, HfO, and HfO3 are discovered to be thermodynamically stable at certain pressure ranges. Two new high-pressure phases are found for Hf2O: one with space group Pnnm and anti-CaCl2-type structure, another with space group I41/amd. Pnnm-HfO3 shows interesting structure, simultaneously containing oxide O2- and peroxide [O-O]2- anions. Remarkably, it is P6¯2m-HfO rather than OII-HfO2 that exhibits the highest mechanical characteristics among Hf-O compounds. Pnnm-Hf2O, Imm2-Hf5O2,P3¯1m-Hf2O, and P4¯m2-Hf2O3 phases also show superior mechanical properties; theoretically these phases become metastable phases to ambient pressure and their properties can be exploited.

Original languageEnglish
Article number184104
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number18
Publication statusPublished - 13 Nov 2015


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