Related papers: Heterovalent and A-atom effects in A(B'B'')O3 pero…

First-principles calculations are performed to investigate alloying and ferroelectric effects in lead zirconate titanate (PZT) with high Ti composition. We find that the main effect of alloying in the paraelectric phase of PZT is the…

Relaxor ferroelectric perovskites are highly polarizable and can exhibit giant coupling between elastic strain and an applied electric field. Here, we report an in situ extended X-ray absorption fine structure (EXAFS) study of a…

The structure and the dielectric properties of Pb(Zn1/3Nb2/3)O3 (PZN) crystal have been investigated by means of high-resolution synchrotron x-ray diffraction (with an x-ray energy of 32 keV) and dielectric spectroscopy (in the frequency…

We use first-principles density functional theory calculations to investigate the dielectric response of BaZrO$_3$ perovskite. A previous study [Arkbarzadeh {\em et al.} Phys. Rev. B {\bf 72}, 205104 (2005)] reported a disagreement between…

The dielectric and structural order-disorder properties of as-sintered complex perovskite (x)Pb(In1/2Nb1/2)O3:(1-x)Pb(Mg1/3Nb2/3)O3 ceramics are highly influenced by the quantity of Pb(In1/2Nb1/2)O3 (PIN). High PIN quantity causes the…

Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of ABX3 to decompose into AX+BX2, or oxidation of 2ABX3 into A2BX6 have led to the need to consider alloys of…

We review some of the current research on two of the ultra-high piezoelectric relaxors Pb(Mg1/3Nb2/3)O3 (PMN) and Pb(Zn1/3Nb2/3)O3 (PZN). The discovery of a monoclinic phase in Pb(Zr1-xTix)O3 (PZT) in 1999 by Noheda et al. forced a…

Divalent cations mixed lead halide perovskites with enhanced performances, high stabilities, and reduced toxicity are requisite to make persistent progress in perovskite solar cells. However, the mixing strategy is not reported extensively…

Theoretical {\em ab initio} and experimental methods were used to investigate the $x$Bi(Zn,Ti)O$_3$-(1-$x$)PbTiO$_3$ (BZT-PT) solid solution. We find that hybridization between Zn 4$p$ and O 2$p$ orbitals allows the formation of short,…

A combined experimental and computational investigation of coupling between polarization and epitaxial strain in highly polar ferroelectric PbZr_0.2Ti_0.8O_3 (PZT) thin films is reported. A comparison of the properties of relaxed…

We compute for the first time a complete charge analysis (Bader and Born effective) on $X_3^{2+}$Bi$^{3-}$N$^{3-}$ ($X$=Ca,Sr,Ba). The crystals show a great electron sharing with little possibility of ferroelectricity. $Inverse$ perovskites…

Lead-free antiferroelectric perovskite $\rm AgNbO_3$ is nowadays attracting extensive research interests due to its promising applications in energy storage. Although great progress has been made in optimizing the material performance,…

The effect of layer-by-layer heterostructuring and epitaxial strain on lattice instabilities and related ferroelectric properties is investigated from first principles for the [001]-(PbTiO$_3$)$_1$(PbZrO$_3$)$_1$ superlattice and pure…

Ternary cubic perovskite compounds of the form A_(1/3)A'_(1/3)A''_(1/3)BO_3 and AB_(1/3)B'_(1/3)B''_(1/3)O_3, in which the differentiated cations form an alternating series of monolayers, are studied using first-principles methods. Such…

Extended X-ray absorption fine structure (EXAFS) experiments at the Zr K-edge were carried out on perovskite relaxor ferroelectrics BaTi(1-x)Zr(x)O3 (BTZ) (x = 0.25, 0.30, 0.35), and on BaZrO3 for comparison. Structural information up to…

The toxicity and stability issues of lead-based perovskites motivate the search for non-toxic, durable alternatives. This work examines lead-free $\mathrm{Mg_3ZBr_3}$ ($Z=\mathrm{As,Sb,Bi}$) halide perovskites as optoelectronic materials,…

We discovered a near room temperature lead-free relaxor-ferroelectric (Ba0.6Bi0.2Li0.2)TiO3 (BBLT) having A-site compositional disordered ABO3 perovskite structure. Microstructure-property relations revealed that the chemical…

We report a comparative study of temperature-dependent photoluminescence and structural dynamics of two perovskite semiconductors, the chalcogenide BaZrS$_3$ (BZS) and the halide CsPbBr$_3$ (CPB). These materials have similar crystal…

We introduce an electrostatic model including charge transfer, which is shown to account for the observed B-site ordering in Pb-based perovskite alloys. The model allows charge transfer between A-sites and is a generalization of Bellaiche…

Recently, the perovskite BiCoO$_3$ has been shown experimentally to be isostructural with PbTiO$_3$, while simultaneously the $d^6$ Co$^{3+}$ ion has a high spin ground state with $C$-type antiferromagnetic ordering. Using hybrid density…