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Transition-metal-oxide based resistance random access memory is a promisingcandidate for next-generation universal non-volatile memories. Searching anddesigning appropriate new materials used in the memories becomes an urgenttask. Here, a new structure with the TaO2 formula was predicted usingevolutionary algorithms in combination with first-principles calculations. Thisnew structure having a triclinic symmetry (T-TaO2) is both energetically anddynamically more favorable than the commonly believed rutile structure(R-TaO2). Our hybrid functional calculations show that T-TaO2 is asemiconductor with a band gap of 1.0 eV, while R-TaO2 is a metallic conductor.This large difference in electrical property makes TaO2 a potential candidatefor resistance random access memory (RRAM). Furthermore, we have shown thatT-TaO2 is actually a Peierls distorted R-TaO2 phase and the transition betweenthese two structures is via a directional displacement of Ta atoms. The energybarrier for the reversible phase transition from R-TaO2 to T-TaO2 is 0.19eV/atom and the other way around is 0.23 eV/atom, suggesting low powerconsumption for the resistance switch. The present findings provide a newmechanism for the resistance switch and will also stimulate experimental workto fabricate tantalum oxides based RRAM.

Realization of a reversible switching in TaO2 polymorphs via Peierls distortion for resistance random access memory