Abstract
Although numerous crystal structures have been successfully predicted by using currently available computational techniques, prediction of strongly correlated systems such as transition-metal oxides remains a challenge. To overcome this problem, we have interfaced evolutionary algorithm-based USPEX method with the CRYSTAL code, enabling the use of Gaussian-type localized atomic basis sets and hybrid density functional (DFT) methods for the prediction of crystal structures. We report successful crystal structure predictions of several transition-metal oxides (NiO, CoO, α-Fe2O3, V2O3, and CuO) with correct atomic magnetic moments, spin configurations, and structures by using the USPEX method in combination with the CRYSTAL code and Perdew–Burke–Ernzerhof (PBE0) hybrid functional. Our benchmarking results demonstrate that USPEX + hybrid DFT is a suitable combination to reliably predict the magnetic structures of strongly correlated materials.
Highlights
To tune the physical properties of any material with high precision, one has to understand the atomic-level structure of the material
CPonp3pmer(sIp)acoexidgreouCpu2(O224h)a.s46,a47 cubic crystal Cu2O is a nonmagnetic structure with the unit cell containing two formula units (Cu4O2) and linearly coordinated copper atoms with oxygen atoms, which are, in turn, tetrahedrally coordinated (Figure 2)
We have carried out crystal structure predictions of magnetic transition binary metal oxides Nickel(II) oxide (NiO), Cobalt(II) oxide (CoO), α-Fe2O3, V2O3, and CuO by using USPEX code and new CRYSTAL interface developed here
Summary
To tune the physical properties of any material with high precision, one has to understand the atomic-level structure of the material. To speed up structure solution of new materials and materials design process in general, different computational crystal structure prediction algorithms have been developed.[1−5] Even though some major successes have already been achieved, crystal structure prediction has been regarded for a long time as one of the most challenging problems in material sciences.[6,7] In particular, the prediction of magnetic ground states remains essentially an unsolved problem. This is due to the complicated nature of the magnetic compounds, where spin configurations and the magnetic unit cell have to be taken into account in the structure predictions. To show that this approach works well for nonmagnetic structures, we investigate the crystal structure of Cu2O
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: The journal of physical chemistry. C, Nanomaterials and interfaces
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
