Theoretical study of ternary silver fluorides AgMF4 (M = Co, Ni, Cu) formation at pressures up to 20 GPa
arXiv:2010.02544 · doi:10.1039/d1ra04970d
Abstract
Only several compounds bearing Ag(II) cation and other transition metal cation have been known. Herein, we predict stability and crystal structures of hypothetical ternary silver(II) fluorides with copper, nickel and cobalt in 1:1 stoichiometry at pressure range from 0 GPa up to 20 GPa within the frame of Density Functional Theory. Calculations show that AgCoF4 could be synthesized already at ambient conditions but this compound would host diamagnetic Ag(I) and high-spin Co(III). However, at increased pressure ternary fluorides of Ag(II) featuring Cu and Ni could be synthesized, in the pressure windows of 7-14 and 8-15 GPa, respectively. All title compounds would be semiconducting and magnetically ordered.
arXiv comment11 pages, 4 figures, 1 table, and supplementary information
References in corpus (10)
- Restoring the density-gradient expansion for exchange in solids and surfaces
- Generalized gradient approximation for solids and their surfaces
- A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
- High-throughput electronic band structure calculations: challenges and tools
- PyProcar: A Python library for electronic structure pre/post-processing
- The silver route to cuprate analogs
- Topotactic synthesis, structure and magnetic properties of a new hexagonal polytype of silver cobaltate(III) AgCoO2+δ
- Dramatic enhancement of spin-spin coupling and quenching of magnetic dimensionality in compressed silver difluoride
- Fate of doped carriers in silver fluoride cuprate analogues
- Defect trapping and phase separation in chemically doped bulk AgF2
Cited by in corpus (6)
- Polymorphism of two-dimensional antiferromagnets, AgF2 and CuF2
- Superexchange interactions in AgMF4 (M = Co, Ni, Cu) polymorphs
- Unexpected coexisting solid solutions in the quasi-binary Ag(II)F2/Cu(II)F2 phase diagram
- A unique two-dimensional silver(II) antiferromagnet Cu[Ag(SO4)2] and perspectives for its further modifications
- First-principles analysis of the interplay between electronic structure and volume change in colquiriite compounds during Li intercalation
- Novel Ternary AgIICoIIIF5 Fluoride: Synthesis, Structure and Magnetic Characteristics