Perovskite oxides ABO$_3$ containing heavy B-site elements are a class of candidate materials to host topological metals with a large spin-orbit interaction. In contrast to the band insulator BaSnO$_3$, the semimetal BaPbO$_3$ is proposed to be a typical example with an inverted band structure, the conduction band of which is composed of mainly the O-2p orbital. In this study, we exemplify a band-gap modification by systematic structural, optical, and transport measurements in BaSn$_{1-x}$Pb$_x$O$_3$ films. A sudden suppression of the conductivity and an enhancement of the weak antilocalization effect at $x$ = 0.9 indicate the presence of a singular point in the electronic structure as a signature of the band inversion. Our findings provide an intriguing platform for combining topological aspects and electron correlation in perovskite oxides based on band-gap engineering.
Due to the photo-instability and hysteresis of TiO$_2$ electron transport layer (ETL) in perovskite solar cells (PSCs), novel electron transport materials are highly demanded. Here, we show ideal band alignment between La-doped BaSnO$_3$ (LBSO) and methyl ammonium (MA) lead iodide perovskite (MAPbI$_3$). The CH$_3$NH$_3$PbI$_3$/La$_x$Ba$_{(1-x)}$SnO$_3$ interface forms a stable all-perovskite heterostructure. The selective band alignment is manipulated with band gap renormalization by La-doping on the Ba site. LBSO shows high mobility, photo-stability, and structural stability, promising the n…
The high room temperature mobility and the electron effective mass in BaSnO$_3$ are investigated in depth by evaluation of the free carrier absorption observed in infrared spectra for epitaxial films with free electron concentrations from $8.3 \times 10^{18}$ to $7.3 \times 10^{20}$~cm$^{-3}$. Both the optical band gap widening by conduction band filling and the carrier scattering mechanisms in the low and high doping regimes are consistently described employing parameters solely based on the intrinsic physical properties of BaSnO$_3$. The results explain the current mobility limits in epitaxi…
Cubic perovskite oxides are emerging high-mobility transparent conducting oxides (TCOs), but Ge-based TCOs had not been known until the discovery of metastable cubic SrGeO$_3$. $0.5 \times 0.4 \times 0.2$-mm$^3$ large single crystals of the cubic SrGeO$_3$ perovskite were successfully synthesized employing the high-pressure flux method. The phonon spectrum is determined from the IR optical reflectance and Raman-scattering analysis to evaluate the electron transport governed by optical phonon scattering. A calculated room-temperature mobility on the order of $3.9 \times 10^2$ cm$^2$V$^{-1}$s$^{…
A novel 2-dimensional electron gas (2DEG) system with high-mobility was discovered at the interface of two perovskite oxides, a polar orthorhombic perovskite LaScO3 (LSO) and a nonpolar cubic perovskite BaSnO3 (BSO). Upon depositing the LSO film on the BSO film, the conductance enhancement and the resulting 2DEG density (n2D) was measured. Comparing the results with the previously reported LaInO3/BaSnO3 (LIO/BSO) polar interface, we applied the interface polarization model to the LSO/BSO system, in which the polarization exists only over 4 pseudocubic unit cells in LSO from the interface and v…
Large single crystals of the double-perovskite Ba$_2$ScNbO$_6$ were grown from the melt for the first time. With a lattice parameter at room temperature of 4.11672(1) Å, this cubic double-perovskite has an excellent lattice match to BaSnO$_3$, PbZr$_{0.9}$Ti$_{0.1}$O$_3$, LaInO$_3$, BiScO$_3$, and other perovskites of contemporary interest. Differential thermal analysis showed that Ba$_2$ScNbO$_6$ melts at 2165$\pm$30°C in an inert atmosphere. Competitive grain growth was visualized by energy dispersive Laue mapping. X-ray diffraction rocking curve measurements revealed full width at half maxi…
Transparent conducting oxides (TCOs) and transparent oxide semiconductors (TOSs) have become necessary materials for a variety of applications in the information and energy technologies, ranging from transparent electrodes to active electronics components. Perovskite barium stannate (BaSnO3), a new TCO or TOS system, is a potential platform for realizing optoelectronic devices and observing novel electronic quantum states due to its high electron mobility, excellent thermal stability, high transparency, structural versatility, and flexible doping controllability at room temperature. This artic…
Wide-bandgap perovskite stannates are of interest for the emergent all-oxide transparent electronic devices due to their unparalleled room temperature electron mobility. Considering the advantage of amorphous material in integrating with non-semiconductor platforms, we herein reported the optical and electronic properties in the prototypical stannate, amorphous barium stannate (BaSnO3) thin films, which were deposited at room temperature and annealed at various temperatures. Despite remaining amorphous status, with increasing the annealing temperature, the defect level within amorphous BaSnO3 …
The perovskite BaSnO$_3$ provides a promising platform for the realization of an earth abundant $n$-type transparent conductor. Its optical properties are dominated by a dispersive conduction band of Sn $5s$ states, and by a flatter valence band of O $2p$ states, with an overall indirect gap of about $2.9$ eV. Using first-principles methods, we study the optical properties of BaSnO$_3$ and show that both electron-phonon interactions and exact exchange, included using a hybrid functional, are necessary to obtain a qualitatively correct description of optical absorption in this material. In part…
We report calculations of the electronic structure and optical properties of doped $n$-type perovskite BaSnO3 and layered perovskites. While doped BaSnO$_3$ retains its transparency for energies below the valence to conduction band onset, the doped layered compounds exhibit below band edge optical conductivity due to transitions from the lowest conduction band. This gives absorption in the visible for Ba2SnO4. Thus it is important to minimize this phase in transparent conducting oxide (TCO) films. Ba3Sn2O7 and Ba4Sn3O10 have strong transitions only in the red and infrared, respectively. Thus t…
BaSnO_{3}, a high mobility perovskite oxide, is an attractive material for oxide-based electronic devices. However, in addition to low-field mobility, high-field transport properties such as the saturation velocity of carriers play a major role in determining device performance. We report on the experimental measurement of electron saturation velocity in La-doped BaSnO_{3} thin films for a range of doping densities. Predicted saturation velocities based on a simple LO-phonon emission model using an effective LO phonon energy of 120 meV show good agreement with measurements of velocity saturati…
BaSnO$_3$ exhibits the highest carrier mobility among perovskite oxides, making it ideal for oxide electronics. Collective charge carrier oscillations, plasmons, are expected to arise in this material, thus providing a tool to control the nanoscale optical field for optoelectronics applications. Here, we demonstrate the existence of relatively long-lived plasmons supported by high-mobility charge carriers in La-doped BaSnO$_3$ (BLSO). By exploiting the high spatial and energy resolution of electron energy-loss spectroscopy with a focused beam in a scanning transmission electron microscope, we …
Through a combination of thin film growth, hard X-ray photoelectron spectroscopy (HAXPES), scanning transmission electron microscopy/electron energy loss spectroscopy (STEM/EELS), magneto-transport measurements, and transport modeling, we report on the demonstration of modulation-doping of BaSnO3 (BSO) using a wider bandgap La-doped SrSnO3 (LSSO) layer. Hard X-ray photoelectron spectroscopy (HAXPES) revealed a valence band offset of 0.71 +/- 0.02 eV between LSSO and BSO resulting in a favorable conduction band offset for remote doping of BSO using LSSO. Nonlinear Hall effect of LSSO/BSO hetero…
ASnO3 (A=Ba, Sr) are unique perovskite oxides in that they have superior electron conductivity despite their wide optical band gaps. Using first-principles band structure calculations, we show that the small electron effective masses, thus, good electron conductivity of ASnO3 can be attributed to the large size of Sn in this system that gives the conduction band edge with antibonding Sn and O s characters. Moreover, we show that ASnO3 can be easily doped by La with shallow LaA(+/0) donor level. Our results, therefore, explained why the perovskite BaSnO3, SrSnO3, and their alloys are promising …
Transparent electronic materials are increasingly in demand for a variety of optoelectronic applications. BaSnO3 is a semiconducting oxide with a large band gap of more than 3.1 eV. Recently, we discovered that La doped BaSnO3 exhibits unusually high electrical mobility of 320 cm^2(Vs)^-1 at room temperature and superior thermal stability at high temperatures [H. J. Kim et al. Appl. Phys. Express. 5, 061102 (2012)]. Following that work, we report various physical properties of (Ba,La)SnO3 single crystals and films including temperature-dependent transport and phonon properties, optical propert…
We screen a large chemical space of perovskite alloys for systems with the right properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric performance. We start from alloy end-points previously identified in a high-throughput computational search. An interpolation scheme is used to estimate the relative energies between different perovskite distortions for alloy compositions with a minimum of computational effort. Suggested alloys are further screened for thermodynamic stability. The screening identifi…
Electronic structure, band offset, and interface electron population of the LaInO$_3$/BaSnO$_3$ system
Paul-Drude-Institut für Festkörperelektronik, Leibniz-Institut im Forschungsverbund Berlin e. V.（保罗·德鲁德固体电子学研究所，柏林研究联盟莱布尼茨协会）；Department of Chemistry, University College London（伦敦大学学院化学系）；Deutsches Elektronen-Synchrotron DESY（德国电子同步辐射中心）；Institut für Physik and CSMB, Humboldt-Universität zu Berlin（柏林洪堡大学物理研究所和CSMB）；Department of Chemistry, University of Oxford（牛津大学化学系）
Upward band gap bowing and negative mixing enthalpy in multi-component cubic halide perovskite alloys
Renewable and Sustainable Energy Institute, University of Colorado（科罗拉多大学可再生能源与可持续能源研究所）；Department of Materials Engineering, São Carlos School of Engineering, University of São Paulo（圣保罗大学圣卡洛斯工程学院材料工程系）
BaZrS3, a prototypical chalcogenide perovskite, has been shown to possess a direct band gap, an exceptionally strong near band edge light absorption, and good carrier transport. Coupled with its great stability, non-toxicity with earth abundant elements, it is thus a promising candidate for thin film solar cells. However, its reported band gap in the range of 1.7-1.8 eV is larger than the optimal value required to reach the Shockley-Queisser limit of a single junction solar cell. Here we report the synthesis of Ba(Zr1-xTix)S3 perovskite compounds with a reduced band gap. It is found that Ti al…
Optoelectronic technologies are based on families of semiconductor alloys. It is rare that a new semiconductor alloy family is developed to the point where epitaxial growth is possible; since the 1950s, this has happened approximately once per decade. Here we demonstrate epitaxial thin film growth of semiconducting chalcogenide perovskite alloys in the Ba-Zr-S-Se system by gas-source molecular beam epitaxy (MBE). We stabilize the full range y = 0 ... 3 of compositions BaZrS$_{(3-y)}$Se$_y$ in the perovskite structure, up to and including BaZrSe$_3$, by growing on BaZrS$_3$ epitaxial templates.…
We present a simple ionic model which successfully reproduces the various types of compositional long-range order observed in a large class of complex insulating perovskite alloys. The model assumes that the driving mechanism responsible for the ordering is simply the electrostatic interaction between the different ionic species. A possible new explanation for the anomalous long-range order observed in some Pb relaxor alloys, involving the proposed existence of a small amount of Pb^4+ on the B sublattice, is suggested by an analysis of the model.
The effects of atomic short-range order on the properties of Pb(Zr_{1-x}Ti_x)O_3 alloy in its morphotropic phase boundary (MPB) are predicted by combining first-principles-based methods and annealing techniques. Clustering is found to lead to a compositional expansion of this boundary, while the association of unlike atoms yields a contraction of this region. Atomic short-range order can thus drastically affect properties of perovskite alloys in their MPB, by inducing phase transitions. Microscopic mechanisms responsible for these effects are revealed and discussed.
A first-principles derived approach is combined with the inverse Monte Carlo technique to determine the atomic orderings leading to prefixed properties in Pb(Sc_{0.5}Nb_{0.5})O_{3} perovskite alloy. We find that some arrangements between Sc and Nb atoms result in drastic changes with respect to the disordered material, including ground states of new symmetries, large enhancement of electromechanical responses, and considerable shift of the Curie temperature. We discuss the microscopic mechanisms responsible for these unusual effects.
A machine learning approach that we term the `Stochastic Replica Voting Machine' (SRVM) algorithm is presented and applied to a binary and a 3-class classification problems in materials science. Here, we employ SRVM to predict candidate compounds capable of forming stable perovskites and double perovskites and further classify binary ($AB$) solids. The results of our binary and ternary classifications compared well to those obtained by SVM and neural network algorithms.
We discovered that La-doped BaSnO3 with the perovskite structure has an unprecedentedly high mobility at room temperature while retaining its optical transparency. In single crystals, the mobility reached 320 cm^2(Vs)^-1 at a doping level of 8x10^19 cm^-3, constituting the highest value among wide-band-gap semiconductors. In epitaxial films, the maximum mobility was 70 cm^2(Vs)^-1 at a doping level of 4.4x10^20 cm^-3. We also show that resistance of (Ba,La)SnO3 changes little even after a thermal cycle to 530 Deg. C in air, pointing to an unusual stability of oxygen atoms and great potential f…
Among the transparent conducting oxides, the perovskite barium stannate is most promising for various electronic applications due to its outstanding carrier mobility achieved at room temperature. However, most of its important characteristics, such as band gaps, effective masses, and absorption edge, remain controversial. Here, we provide a fully consistent picture by combining state-of-the-art {\it ab initio} methodology with forefront electron energy-loss spectroscopy and optical absorption measurements. Valence electron energy-loss spectra, featuring signals originating from band gap transi…
The atomic ordering in complex perovskite alloys is investigated by the cluster variation method (CVM). For the 1/3\{111\}-type ordered structure, the order-disorder phase transition is the first order, and the order parameter of the 1:2 complex perovskite reaches its maximum near x=0.25. For the 1/2\{111\}-type ordered structure, the ordering transition is the second order. Phase diagrams for both ordered structures are obtained. The order-disorder line obeys the linear law.
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 individual perovskites. This creates a non-trivial material-selection problem, spanning a continuum of three sets of compositions (one for each sub lattice), and requiring control of phase-separation or ordering in each alloyed subfield. Not surprisingly, material and structure choices were made thus far mostly via trial-and-error explorations. We use ideas f…
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 and Vanderbilt's purely electrostatic model. The large covalency of Pb^{2+} compared to Ba^{2+} is modeled by an environment dependent effective A-site charge. Monte Carlo simulations of this model successfully reproduce the long range compositional order of both Pb-based and Ba-based complex A(BB^{'}B^{''})O_3 perovskite alloys. The models are also extended …
Halide double perovskites have gained significant attention, owing to their composition of low-toxicity elements, stability in air and long charge-carrier lifetimes. However, most double perovskites, including Cs2AgBiBr6, have wide bandgaps, which limit photo conversion efficiencies. The bandgap can be reduced through hallowing with Sb3+, but Sb-rich alloys are difficult to synthesise due to the high formation energy of Cs2AgSbBr6, which itself has a wide bandgap. We develop a solution-based route to synthesis phase-pure Cs2Ag(SbxBi1-x)Br6 thin films, with the mixing parameter x continuous var…
Using first-principles supercell calculations, we have investigated energetic, structural and dielectric properties of three different A(B'B'')O_3 perovskite alloys: Ba(Zn_{1/3}Nb_{2/3})O_3 (BZN), Pb(Zn_{1/3}Nb_{2/3})O_3 (PZN), and Pb(Zr_{1/3}Ti_{2/3})O_3 (PZT). In the homovalent alloy PZT, the energetics are found to be mainly driven by atomic relaxations. In the heterovalent alloys BZN and PZN, however, electrostatic interactions among B' and B'' atoms are found to be very important. These electrostatic interactions are responsible for the stabilization of the observed compositional long-ran…
Charting the thermodynamic stability of hybrid perovskite alloys with machine learning
Aalto University（阿尔托大学）；Chalmers University of Technology（查尔姆斯理工大学）；Technical University of Munich（慕尼黑工业大学）；Munich Data Science Institute, Technical University of Munich（慕尼黑工业大学慕尼黑数据科学研究所）；Munich Center for Machine Learning (MCML)（慕尼黑机器学习中心）
Novel halide perovskites with improved stability and optoelectronic properties can be designed via composition engineering at cation and/or anion sites. Data-driven methods, especially high-throughput first principles computations and subsequent analysis based on unique materials descriptors, are key to achieving this goal. In this work, we report a density functional theory (DFT) based dataset of 495 $ABX_3$ halide perovskite compounds, with various atomic and molecular species considered at A, B and X sites, and different amounts of mixing applied at each site using the special quasirandom s…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a framework powered by high-throughput computations and machine learning for the design and prediction of mixed cation halide perovskite alloys. In a chemical space of ABX$_{3}$ perovskites with a selected set of options for A, B, and X atoms, pseudo-cubic structures of compounds with B-site mixing are simulated using density functional theory (DFT) and several …
We discovered that perovskite (Ba,La)SnO3 can have excellent carrier mobility even though its band gap is large. The Hall mobility of Ba0.98La0.02SnO3 crystals with the n-type carrier concentration of \sim 8-10\times10 19 cm-3 is found to be \sim 103 cm2 V-1s-1 at room temperature, and the precise measurement of the band gap Δof a BaSnO3 crystal shows Δ=4.05 eV, which is significantly larger than those of other transparent conductive oxides. The high mobility with a wide band gap indicates that (Ba,La)SnO3 is a promising candidate for transparent conductor applications and also epitaxial all-p…
Spin dynamics of excitons and carriers in mixed-cation MA$_{x}$FA$_{1-x}$PbI$_{3}$ perovskite crystals: alloy fluctuations probed by optical orientation
Density functional calculations are carried out to study the symmetry and substitution-driven electronic phase transition in BaPb$_{1-x}$Sn$_x$O$_3$. Two end members BaSnO$_3$ and BaPbO$_3$, are found to be insulating and metallic, respectively. In the latter case, the metallicity arises with the presence of an electron pocket, formed by Pb-s dominated conduction band edge, and a hole pocket formed O-p dominated valence bands. While electron carriers are found to be highly mobile, the hole carriers are localized. Our study reveals that an insulating phase can be realized in the metallic cubic …
Reflection high-energy electron diffraction (RHEED) is a ubiquitous in situ molecular beam epitaxial (MBE) characterization tool. Although RHEED can be a powerful means for crystal surface structure determination, it is often used as a static qualitative surface characterization method at discrete intervals during a growth. A full analysis of RHEED data collected during the entirety of MBE growths is made possible using principle component analysis (PCA) and k-means clustering to examine significant boundaries that occur in the temporal clusters grouped from RHEED data and identify statistical…
Mixed-halide perovskite alloys $\text{CsPb}(\text{I}_{1-x}^{}\text{Br}_x^{})_3^{}$ and $\text{CsPb}(\text{Br}_{1-x}^{}\text{Cl}_x^{})_3^{}$: New insight of configuration entropy effect from first principles and phase diagrams
As a possible alternative to organic-inorganic hybrid perovskite halide, inorganic Cs2SnI6 has drawn more and more research attention recently. In order to find more Cs2SnI6 derivatives as the potential solar cell absorber materials, I- ions in Cs2SnI6 are replaced by other halogen ions and forms the Cs2SnI6-nXn (X=F, Cl, Br; n=1~6) compounds, whose atomic structures, electronic structures and optical absorption are investigated by first principles calculation. When the alloying level n increases, the mean lattice constants, the weighted Sn-X and Cs-X bond lengths all decreases linearly; the b…
This work has been presented by RJCV to obtain his PhD degree at Fluminense Federal University, in March of 2017. We focused on the synthesis of compounds and then on their magneto-strucutral characterization; mainly due to the interplay of these physical properties. We have prepared intermetallic alloys (including Heusler alloys) and perovskite oxides (manganites and cobaltites); in bulk and nanoparticles. A thorough analysis of the influence of the morphology and crystal structure on the magnetic properties of these compounds is addressed.
Films of (FA$_{0.79}$MA$_{0.16}$Cs$_{0.05}$)$_{0.97}$Pb(I$_{0.84}$Br$_{0.16}$)$_{2.97}$ were grown over TiO$_{2}$, SnO$_{2}$, ITO, and NiO. Film conductivity was interrogated by measuring the in-phase and out-of-phase forces acting between the film and a charged microcantilever. We followed the films' conductivity vs. time, frequency, light intensity, and temperature (233 to 312 K). Perovskite conductivity was high and light-independent over ITO and NiO. Over TiO$_{2}$ and SnO$_{2}$, the conductivity was low in the dark, increased with light intensity, and persisted for 10's of seconds after t…
Studying optoelectronic properties in FAPb$_{1-x}$Sn$_x$I$_3$ perovskites as a function of the lead:tin content, Parrott et al. observed the broadest luminescence linewidth and the largest luminescence Stokes shift in mixed compositions with Sn $ < 25$% and with $> 0.85$%. Since the largest effects of alloy disorder were expected for the 50:50 composition, it was concluded that the revealed disorder effects might arise from extrinsic factors that can be eliminated upon further crystal growth optimization. This comment shows that the largest effects of alloy disorder for perfectly random fluctu…
The alloy strategy through A- or X-site is a common method for experimental preparation of high-performance and stable lead-based perovskite solar cells. As one of the important candidates for lead-free and stable photovoltaic absorber, the inorganic antiperovskite family has recently been reported to exhibit excellent optoelectronic properties. However, the current reports on the design of antiperovskite alloys are rare. In this work, we investigated the previously overlooked electronic property (e.g., conduction band convergence), static dielectric constant, and exciton binding energy in ino…
We present an approach to the implementation of the virtual crystal approximation (VCA) for the study of properties of solid solutions in the context of density-functional methods. Our approach can easily be applied to any type of pseudopotential, and also has the advantage that it can be used to obtain estimates of the atomic forces that would arise if the real atoms were present, thus giving insight into the expected displacements in the real alloy. We have applied this VCA technique within the Vanderbilt ultrasoft-pseudopotential scheme to predict dielectric and piezoelectric properties of …
Epitaxial orthorhombic Hf0.5Zr0.5O2 (HZO) films on La0.67Sr0.33MnO3 (LSMO) electrodes show robust ferroelectricity, with high polarization, endurance and retention. However, no similar results have been achieved using other perovskite electrodes so far. Here, LSMO and other perovskite electrodes are compared. A small amount of orthorhombic phase and low polarization is found in HZO films grown on La-doped BaSnO3 and Nb-doped SrTiO3, while null amounts of orthorhombic phase and polarization are detected in films on LaNiO3 and SrRuO3. The critical effect of the electrode on the stabilized phases…
We demonstrate the making of BaZrS3 thin films by molecular beam epitaxy (MBE). BaZrS3 forms in the orthorhombic distorted-perovskite structure with corner-sharing ZrS6 octahedra. The single-step MBE process results in films smooth on the atomic scale, with near-perfect BaZrS3 stoichiometry and an atomically-sharp interface with the LaAlO3 substrate. The films grow epitaxially via two, competing growth modes: buffered epitaxy, with a self-assembled interface layer that relieves the epitaxial strain, and direct epitaxy, with rotated-cube-on-cube growth that accommodates the large lattice consta…
Using a materials genome approach on the basis of the density functional theory, we have formulated a new class of inorganic electrolytes for fast diffusion of Li+ ions, through fine-tuning of lattice chemistry of anti-perovskite structures. Systematic modelling has been carried out to elaborate the structural stability and ion transportation characteristics in Li3AX based cubic anti-perovskite, through alloying on the chalcogen lattice site (A) and alternative occupancy of the halogen site (X). In addition to identifying effective ways for reduction of diffusion barriers for Li+ ions in anti-…
We report the synthesis and characterization of a novel class of ionic semiconductor materials- inorganic chalcogenide perovskites. Several different compounds including BaZrS3, CaZrS3, SrTiS3 and SrZrS3 were synthesized by high temperature sulfurization of their oxide counterparts. Their crystal structures were identified by XRD and composition by EDX. UV-vis and photoluminescence measurements confirmed that they are direct gap semiconductors with band gap values consistent with theoretical predictions. By adopting an anion alloying approach, we demonstrate widely tunable band gap from 1.73 e…
ABO3 oxides with the perovskite-related structures are attracting significant interest due to their promising physical and chemical properties for many applications requiring tunable chemistry, including fuel cells, catalysis, and electrochemical water splitting. Here we report on the crystal structure of the entire family of perovskite oxides with ABO3 stoichiometry, where A and B are Ba, Sr, Mn, Ce. Given the vast size of this chemically complex material system, exploration for stable perovskite-related structures with respect to its constituent elements and annealing temperature is performe…
