Virtual-crystal approximation that works: Locating a composition phase boundary in Pb(Zr_{1-x}Ti_3)O_3

Abstract

We present a new method for modeling disordered solid solutions, based on the virtual crystal approximation (VCA). The VCA is a tractable way of studying configurationally disordered systems; traditionally, the potentials which represent atoms of two or more elements are averaged into a composite atomic potential. We have overcome significant shortcomings of the standard VCA by developing a potential which yields averaged atomic properties. We perform the VCA on a ferroelectric oxide, determining the energy differences between the high-temperature rhombohedral, low-temperature rhombohedral and tetragonal phases of Pb(Zr_{1-x}Ti_x)O_3 at x=0.5 and comparing these results to superlattice calculations and experiment. We then use our new method to determine the preferred structural phase at x=0.4. We find that the low-temperature rhombohedral phase becomes the ground state at x=0.4, in agreement with experimental findings.

5 pages, no figures

References in corpus (1)

• The virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites

Cited by in corpus (21)

• First-principles study of (BiScO3){1-x}-(PbTiO3){x} piezoelectric alloys
• The influence of transition metal solutes on dislocation core structure and values of Peierls stress and barrier in tungsten
• Frustration of tilts and A-site driven ferroelectricity in KNbO_3-LiNbO_3 alloys
• Piezoelectric effect and polarization switching in Al${}_{1-x}$Sc${}_x$N
• A comprehensive first principles calculations on (Ba0.82K0.18)(Bi0.53Pb0.47)O3 single-cubic-perovskite superconductor
• Similarities and differences between nickelate and cuprate films grown on a SrTiO${}_3$ substrate
• DFT study of La${}_2$Ce${}_2$O${}_7$: disordered fluorite vs pyrochlore structure
• Structural and Optoelectronic Behaviour of Copper Doped Cs2AgInCl6 Double Perovskite: A DFT Investigation
• Superconductivity near lattice instability: the case of NbC${}_{1-x}$N${}_x$ and NbN
• Peierls transition, ferroelectricity, and spin-singlet formation in the monolayer VOI${}_2$
• Lattice instabilities of PbZrO3/PbTiO3 [1:1] superlattices from first principles
• Electronic structure, magnetic properties, spin orientation, and doping effect in Mn${}_3$Si${}_2$Te${}_6$
• A new class of half-metallic ferromagnets from first principles
• Direct tunneling through high-$\kappa$ amorphous HfO${}_2$: effects of chemical modification
• High-throughput computational characterization of two-dimensional compositionally complex transition-metal chalcogenide alloys
• Electronic structures of doped BaFe${}_2$As${}_2$ materials: virtual crystal approximation versus super-cell approach
• Thermoelectric performance in electron and hole doped PtSb${}_2$
• Ab initio modeling of superconducting alloys
• First principles soft mode lattice dynamics of PbZr${}_{0.5}$Ti${}_{0.5}$O${}_3$ and shortcomings of the virtual crystal approximation
• The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO${}_3$ perovskites
• The maximal superconductivity in proximity to charge density wave quantum critical point in Cu${}_x$TiSe${}_2$