With their broad range of magnetic, electronic and structural properties, transition metal perovskite oxides ABO3 have long served as a platform for testing condensed matter theories. In particular, their insulating character - found in most compounds - is often ascribed to dynamical electronic correlations through the celebrated Mott-Hubbard mechanism where gaping arises from a uniform, symmetry-preserving electron repulsion mechanism. However, structural distortions are ubiquitous in perovskites and their relevance with respect to dynamical correlations in producing this rich array of properties remains an open question. Here, we address the origin of band gap opening in the whole family of 3d perovskite oxides. We show that a single-determinant mean-field approach such as density functional theory (DFT) successfully describes the structural, magnetic and electronic properties of the whole series, at low and high temperatures. We find that insulation occurs via energy-lowering crystal symmetry reduction (octahedral rotations, Jahn-Teller and bond disproportionation effects), as well as intrinsic electronic instabilities, all lifting orbital degeneracies. Our work therefore suggests that whereas ABO3 oxides may be complicated, they are not necessarily strongly correlated. It also opens the way towards systematic investigations of doping and defect physics in perovskites, essential for the full realization of oxide-based electronics.
In this work multiferroic thin films of Bi containing perovskite oxides are discussed, where the driving force for ferroelectricity are the Bi3+ lone-pair electrons. First, a brief introduction of Bi containing multiferroic perovskite oxides will be presented to describe the mechanisms for establishing magnetic and ferroelectric order in these compounds and some recent developments in this field of research are reported. The second section addresses experimental aspects of epitaxial thin film growth of BiMnO3, (Bi0.9La0.1)2NiMnO6 (BLNMO) and BiFeO3 thin films by pulsed laser deposition. The th…
We report the first observation of coherent surface states on cubic perovskite oxide SrVO3(001) thin films through spectroscopic imaging scanning tunneling microscopy. A direct link between the observed atomic-scale interference patterns and the formation of a dxy-derived surface state is supported by first-principles calculations. Furthermore, we show that the apical oxygens on the topmost VO2 plane play a critical role in controlling the spectral weight of the observed coherent surface state.
Four anti-perovskite-type compounds, ZnNNi3, ZnCNi3, SnNCo3, and SnCCo3, are synthesised through reactions between ingredient metal oxides and organic compound melamine (C3H6N6). ZnNNi3 and ZnCNi3 are selectively synthesised by choosing different reaction temperatures and nominal oxide-to-melamine ratios. SnNCo3 is synthesised for the first time by this melamine method. Resistivity, magnetisation, and heat capacity measurements reveal that SnNCo3 is a correlated metal with a high density of states at the Fermi level. Our results demonstrate that this feasible synthetic route using melamine is …
The first examples of single crystal epitaxial thin films of a high entropy perovskite oxide are synthesized. Pulsed laser deposition is used to grow the configurationally disordered ABO3 perovskite, Ba(Zr0.2Sn0.2Ti0.2Hf0.2Nb0.2)O3, epitaxially on SrTiO3 and MgO substrates. X-ray diffraction and scanning transmission electron microscopy demonstrate that the films are single phase with excellent crystallinity and atomically abrupt interfaces to the underlying substrates. Atomically-resolved electron energy loss spectroscopy mapping shows a uniform and random distribution of all B-site cations. …
We present transport and thermal data for the quadruple-perovskites MCu3(Ti1-xRux)4O12 where 0 < x < 1. A metal-insulator transition (MIT) occurs for Ru concentrations x~0.75. At the same time, the Cu2+ antiferromagnetic state is destroyed and it's magnetic entropy suppressed by Ru on a 1:1 basis. This implies that each Ru transfers an electron to a Cu ion and thus the MIT correlates with filling the Cu 3d shell. The Cu spin entropy in this strongly correlated electron material provides a unique probe among MIT systems.
Epitaxial strain is a proven route to enhancing the properties of complex oxides, however, the details of how the atomic structure accommodates strain are poorly understood due to the difficulty of measuring the oxygen positions in thin films. We present a general methodology for determining the atomic structure of strained oxide films via x-ray diffraction, which we demonstrate using LaNiO3 films. The oxygen octahedral rotations and distortions have been quantified by comparing the intensities of half-order Bragg peaks, arising from the two unit cell periodicity of the octahedral rotations, w…
Taking into account Goodenough's superexchange rules, including both full structural relaxation and spin-orbit coupling, and checking strong correlation effects, we look for compensated half metals within the class of oxide double perovskites materials. Identifying likely half metallic (or half semimetallic) antiferromagnets, the full complications including orbital magnetism are included in order to arrive at realistic predictions of designed magnetic compounds with (near) vanishing net moment. After sorting through several candidates that have not been considered previously, two materials, K…
Hexagonal oxide perovskites, in contrast to the more familiar perovskites, allow for face-sharing of metal-oxygen octahedra or trigonal prisms within their structural frameworks. This results in dimers, trimers, tetramers, or longer fragments of chains of face-sharing octahedra in the crystal structures, and consequently in much shorter metal-metal distances and lower metal-oxygen-metal bond angles than are seen in the more familiar perovskites. The presence of the face-sharing octahedra can have a dramatic impact on magnetic properties of these compounds, and dimer-based materials, in particu…
The structural, elastic, magnetic properties, as well as electronic structure and chemical bonding picture of new oxide 3d1-perovskite BaVO3, recently synthesized, were systematically investigated involving the first-principles FLAPW-GGA calculations. The obtained results are discussed in comparison with available experimental data, as well as with those obtained before for isostructural and isoelectronic SrVO3 perovskite.
We have investigated the structural phase transitions of the transition metal oxide perovskites SrTiO$_{3}$, LaAlO$_{3}$ and LaTiO$_{3}$ using the screened hybrid density functional of Heyd, Scuseria and Ernzerhof (HSE06). We show that HSE06-computed lattice parameters, octahedral tilts and rotations, as well as electronic properties, are significantly improved over semilocal functionals. We predict the crystal field splitting ($Δ_{CF}$) resulting from the structural phase transition in SrTiO$_{3}$ and LaAlO$_{3}$ to be 3 meV and 10 meV, respectively, in excellent agreement with experimental r…
We report on a study of charge transport in EuTiO$_{3-δ}$ single crystals with carrier density tuned across several orders of magnitude. Comparing this system with other quasi-cubic perovskites, in particular strontium titanate, we draw a comprehensive picture of metal-insulator transition and dilute metallicity in this $AB$O$_3$ family. Because of a lower electric permittivity, the metal-insulator transition in EuTiO$_{3-δ}$ occurs at higher carrier densities compared to SrTiO$_3$. At low temperature, a distinct $T^2$ resistivity is visible. Its prefactor $A$ smoothly decreases with increasin…
The energetics of vicinal SrTiO$_3$(001) and DyScO$_3$(110), prototypical perovskite vicinal surfaces, has been studied using topographic atomic force microscopy imaging. The kink formation and strain relaxation energies are extracted from a statistical analysis of the step meandering. Both perovskite surfaces have very similar kink formation energies and exhibit a similar triangular step undulation. Our experiments suggest that the energetics of perovskite oxide surfaces is mainly governed by the local oxygen coordination.
We report the direct observation of the electric pulse induced resistance-change (EPIR) effect at the nano scale on La1-xSrxMnO3 (LSMO) thin films by the current measurement AFM technique. After a switching voltage of one polarity is applied across the sample by the AFM tip, the conductivity in a local nanometer region around the AFM tip is increased, and after a switching voltage of the opposite polarity is applied, the local conductivity is reduced. This reversible resistance switching effect is observed under both continuous and short pulse voltage switching conditions. It is important for …
A novel approach for finding new transparent conductors involves taking advantage of electronic correlations in metallic transition metal oxides, such as SrVO$_3$, to enhance the electronic effective mass and suppress the plasma frequency ($ω_P$) to infrared. Success of this approach relies on finding a compound with the right electron effective mass and quasiparticle weight $Z$. Biaxial strain can in principle be a fruitful way to manipulate the electronic properties of materials to tune both of these quantities. In this study, we elucidate the behavior of the electronic properties of early t…
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…
Interplay of Fermi surface topology and electron correlation is the quintessential ingredient underlying spontaneous symmetry breaking in itinerant electronic systems. In one-dimensional (1D) systems at half-filling, the inherent Fermi surface nesting makes the translationally invariant metallic state unstable, which is known as Peierls instability. Extending the scope of Peierls instability to two (2D) or three dimensions (3D), however, is not straightforward, since the Fermi surface in higher dimensions is generally not nested. In this work, we show that a perfectly nested Fermi surface can …
We perform first-principles density functional calculations to explore the role of substrate proximity effects on the octahedral rotation patterns in perovskite oxide superlattices. With cubic perovskite SrFeO$_3$ as our model film and tetragonal SrTiO$_3$ as the substrate, we show that in most cases the substrate octahedral rotation patterns propagate into the film across the heterointerface. We also identify elastic boundary conditions for which the enforced structural coherence induces atomic displacement patterns that are not found in the bulk phase diagram of either individual constituent…
Synchrotron X-ray diffraction patterns were measured and analyzed for a polycrystalline sample of the room-temperature ferromagnet Sr3.12Er0.88Co4O10.5 from 300 to 650 K, from which two structural phase transitions were found to occur successively. The higher-temperature transition at 509 K is driven by ordering of the oxygen vacancies, which is closely related to the metallic state at high temperatures. The lower-temperature transition at 360 K is of first order, at which the ferromagnetic state suddenly appears with exhibiting a jump in magnetization and resistivity. Based on the refined str…
In this paper, we report the electrical and structural properties of the oxide-based metal/ferroelectric/metal (MFM) junctions. The heterostructures are composed of ultrathin layers of La0.7Ca0.3MnO3 (LCMO) as a metallic layer and, BaTiO3 (BTO) as a ferroelectric layer. Junction based devices, having the dimensions of 400 x 200 micom2, have been fabricated upon LCMO/BTO/LCMO heterostructures by photolithography and Ar-ion milling technique. The DC current-voltage (I-V) characteristics of the MFM junctions were carried out. At 300 K, the devices showed the linear (I-V) characteristics, whereas …
The discovery of two-dimensional electron gases (2DEGs) at the heterointerface between two insulating perovskite-type oxides, such as LaAlO3 and SrTiO3, provides opportunities for a new generation of all-oxide electronic and photonic devices. However, significant improvement of the interfacial electron mobility beyond the current value of approximately 1,000 cm2V-1s-1 (at low temperatures), remains a key challenge for fundamental as well as applied research of complex oxides. Here, we present a new type of 2DEG created at the heterointerface between SrTiO3 and a spinel γ-Al2O3 epitaxial film w…
Perovskite oxides exhibit a rich variety of structural phases hosting different physical phenomena that generate multiple technological applications. We find that topological phonons, i.e., nodal rings, nodal lines, and Weyl points, are ubiquitous in oxide perovskites in terms of structures (tetragonal, orthorhombic, and rhombohedral), compounds (BaTiO3, PbTiO3, and SrTiO3), and external conditions (photoexcitation, strain, and temperature). In particular, in the tetragonal phase of these compounds, all types of topological phonons can simultaneously emerge when stabilized by photoexcitation, …
We have measured high-field magnetization and magnetoresistance of polycrystalline samples of the A-site ordered perovskite CaCu3Ti4-xRuxO12 (x=0 - 4) utilizing a non-destructive pulsed magnet. We find that the magnetization for x=0.5, 1.0 and 1.5 is nonlinear, and tends to saturate in high fields. This is highly nontrivial because the magnetization for x=0 and 4 is linear in external field up to the highest one. We have analyzed this field dependence based on the thermodynamics of magnetic materials, and propose that the external fields delocalize the holes on the Cu2+ ions in order to maximi…
We report calculations indicating that amorphous RAO$_3$ oxides, with R and A trivalent cations, have approximately the same static dielectric constant as their perovskite crystal phase. The effect is due to the disorder-activated polar response of non-polar crystal modes at low frequency, which compensates a moderate but appreciable reduction of the ionic dynamical charges. The dielectric response was studied via density-functional perturbation theory. Amorphous samples were generated by molecular dynamics melt-and-quench simulations.
Transition-metal perovskite oxides constitute a series of functional material systems for electronics, catalysis and energy-conversion processes, in which oxygen migration and evolution play a key role. However, the stable metal-oxygen (M-O) bond forms large energy barrier inhibiting ion diffusion. Therefore, seeking efficient and facile approaches to accelerate oxygen kinetics has become a significant issue. Here, the interaction (interfacial charge transfer and cooperative bonding) between noble metal (Pt, Ag) and perovskites oxide (SrCoO3-delta) is employed to weaken (M-O) bond and decrease…
Nowadays it has become feasible to perform angle-resolved photoemission spectroscopy (ARPES) measurements of transition-metal oxides with three-dimensional perovskite structures owing to the availability of high-quality single crystals of bulk and epitaxial thin films. In this article, we review recent experimental results and interpretation of ARPES data using empirical tight-binding band-structure calculations. Results are presented for SrVO$_3$ (SVO) bulk single crystals, and La$_{1-x}$Sr$_x$FeO$_3$ (LSFO) and La$_{1-x}$Sr$_x$MnO$_3$ (LSMO) thin films. In the case of SVO, from comparison of…
The oxygen evolution reaction (OER) is considered a key reaction for electrochemical energy conversion but slow kinetics hamper application in electrolyzers, metal-air batteries and other applications that rely on sustainable protons from water oxidation. In this review, the prospect of epitaxial perovskite oxides for the OER at room temperature in alkaline media is reviewed with respect to fundamental insight into systematic trends of the activity. First, we thoroughly define the perovskite structure and its parameter space. Then, the synthesis methods used to make electrocatalytic epitaxial …
The optimization of properties of perovskite oxides has drawn interest on account of their diverse areas of application. In this work, the hierarchical clustering technique is used to reduce the multi-collinearity among selected features from literature that are reported to have an effect on perovskite formation and stability. Operating on the vast composition space of double oxide perovskite compositions available in literature and online repositories, in this manuscript, an attempt has been made to extract the relationship between the composition and structure to predict their formability an…
Two-dimensional (2D) materials are able to strongly confine light hybridized with collective excitations of atoms, enabling electric-field enhancements and novel spectroscopic applications. Recently, freestanding monolayers of oxide perovskites have been synthesized, which possess highly infrared-active phonon modes and a complex interplay of competing interactions. In this study, we evaluate central figures of merit for phonon polaritons in the tetragonal phases of the 2D perovskites SrTiO$_3$, KTaO$_3$, and LiNbO$_3$, using density functional theory calculations. Specifically, we compute the…
This article reviews the polarizability model and its applications to ferroelectric perovskite oxides. The motivation for the introduction of the model is discussed and nonlinear oxygen ion polarizability effects and their lattice dynamical implementation outlined. While a large part of this work is dedicated to results obtained within the self-consistent-phonon approximation (SPA), also nonlinear solutions of the model are handled which are of interest to the physics of relaxor ferroelectrics, domain wall motions, incommensurate phase transitions. The main emphasis is to compare the results o…
In this comment to [S. Lenjer, O. F. Schirmer, H. Hesse, and Th. W. Kool, Phys. Rev. B {\bf 66}, 165106 (2002)] we discuss the electronic structure of oxygen vacancies in perovskites. First principles computations are in favour of rather deep levels in these vacancies, and Lenjer et al suggest that the electrons' interaction energy is negative, but data on electroconductivity are against.
Using a CO$_2$ laser to directly heat the crystals from the back side, SrTiO$_3$ substrates may be thermally prepared in situ for epitaxy without the need for ex-situ etching and annealing. We find that the formation of large terraces with straight steps at 900-1100 °C is independent from the formation of the ideal surface reconstruction for epitaxy, which requires temperatures in excess of 1200 °C to complete. The process may be universal, at least for perovskite oxide surfaces, as it also works, at different temperatures, for LaAlO$_3$ and NdGaO$_3$, two other widely used oxide substrate mat…
This a review article, which presents a general framework for the analysis of interatomic magnetic interactions in the spin-density-functional theory, which is based on the magnetic force theorem, make a link with the models for transition-metal oxides, and gives several examples of how this strategy can be used for the analysis of magnetic properties of colossal-magnetoresistive perovskite manganites, double perovskite and pyrochlore compounds.
Functional oxide perovskites are the pillar of cutting-edge technological applications. Density functional theory (DFT) simulations are the theoretical methods of choice to understand and design perovskite materials. However, tests on the reliability of DFT to describe fundamental properties of oxide perovskites are scarce and mostly ill-defined due to a lack of rigorous theoretical benchmarks for solids. Here, we present a quantum Monte Carlo benchmark study of DFT on the archetypal perovskite BaTiO$_{3}$ (BTO). It shows that no DFT approximation can simultaneously reproduce the energy, struc…
The use of microwave irradiation is a promising alternative heat source for the synthesis of inorganic materials such as perovskite oxides. The method offers massive energy and time savings as compared to the traditional ceramic method. In this work we review the basic principles of the microwave heating mechanism based on interactions between dipoles in the material and the electromagnetic microwave. Furthermore, we comment on and classify all different sub-types of microwave synthesis such as solid-state microwave and microwave assisted hydrothermal synthesis. In the experimental part of thi…
Electron-phonon origins of unconventional resistivity in moderately correlated perovskite oxides
Center for Computational Quantum Physics, Flatiron Institute（Flatiron研究所计算量子物理中心）；Institute for Theoretical Physics, University of Cologne（科隆大学理论物理研究所）；Collège de France（法兰西公学院）；CPHT, CNRS, École Polytechnique, IP Paris（巴黎综合理工学院CNRS CPHT中心）；DQMP, Université de Genève（日内瓦大学DQMP）；Department of Physics and Astronomy, Stony Brook University（石溪大学物理与天文学系）
Interaction-driven metal-insulator transitions or Mott transitions are widely observed in condensed-matter systems. In multi-orbital systems, many-body physics is richer in which an orbital-selective metal-insulator transition is an intriguing and unique phenomenon. Here we use first-principles calculations to show that a magnetic transition (from paramagnetic to long-range magnetically ordered) can simultaneously induce an orbital-selective insulator-metal transition in rock-salt ordered double perovskite oxides $A_2BB'$O$_6$ where $B$ is a non-magnetic ion (Y$^{3+}$ and Sc$^{3+}$) and $B'$ a…
Perovskite transition-metal oxides are networks of corner-sharing octahedra whose tilts and distortions are known to affect their electronic and magnetic properties. We report calculations on a model interfacial structure to avoid chemical influences and show that the symmetry mismatch imposes an interfacial layer with distortion modes that do not exist in either bulk material, creating new interface properties driven by symmetry alone. Depending on the resistance of the octahedra to deformation, the interface layer can be as small as one unit cell or extend deep into the thin film.
There are two silver perovskite oxides: AgNbO3 and AgTaO3. AgNbO3 has a noncentrosymmetric group of Pmc21 at room temperature with a ferri-electric ordering of polarization. Such a ferri-electric state with small polarization can be changed into a ferroelectric state with very large polarization by a high electric field or by a chemical modification. The induced ferroelectric phase shows promising electromechanical response for applications in piezoelectric devices. In contrast, AgTaO3 is a quantum paraelectric, but ferroelectricity also can be induced through chemical substitution. The findin…
We present an aberration corrected scanning transmission electron microscopy (ac-STEM) analysis of the perovskite (LaFeO3) and pyrochlore (Yb2Ti2O7 and Pr2Zr2O7) oxides and demonstrate that both the shape and contrast of visible atomic columns in annular dark-field (ADF) images are sensitive to the presence of nearby atoms of low atomic number (e.g. oxygen). We show that point defects (e.g. oxygen vacancies), which are invisible - or difficult to observe due to limited sensitivity - in X-ray and neutron diffraction measurements, are the origin of the complex magnetic ground state of pyrochlore…
Perovskite photovoltaics (PVs) have attracted attention because of their excellent power conversion efficiency (PCE). Critical issues related to large area PV performance, reliability and lifetime need to be addressed. Here, we show that doped metal oxides can provide ideal electron selectivity, improved reliability and stability for perovskite PVs. We report p-i-n perovskite PVs with device areas ranging from 0.09cm2 to 0.5cm2 incorporating a thick aluminum doped zinc oxide (AZO) electron selective contact with hysteresis-free PCE of over 13% and high fill factor values in the range of 80%. A…
A new model of a symmetric two-terminal non-volatile RRAM device based on Perovskite oxide thin film materials, specifically Pr1-xCaxMnO3 (PCMO), is proposed and analyzed. The model consists of two identical half-parts, which are completely characterized by the same resistance verses pulse voltage hysteresis loop, connected together in series. Even though the modeled device is physically symmetric with respect to the direction of current, it is found to exhibit switching of the resistance with the application of voltage pulses of sufficient amplitude and of different polarities. The apparent b…
Understanding the controlling principles of band gaps trends in d electron perovskites is needed both for gauging metal-insulator transitions, as well as their application in catalysis and doping. The magnitude of this band gap is rather different for different magnetic spin configurations. We find via electronic structure theory that the factors that connect gapping magnitudes to magnetism depend on the nature of the band edge orbital character (BEOC) and surprisingly scale with the number of antiferromagnetic contacts z$_i$ between neighboring transition metal ions. The dependence is weak wh…
Vacancy defects in thin film laser ablated SrTiO3 on SrTiO3 were identified using variable energy positron annihilation lifetime measurements. Strontium vacancy related defects were the dominant positron traps and, apart from in the top ~ 50 nm, were found to be uniformly distributed. The surface layer showed an increase in annihilation from larger open-volume defects, large vacancy clusters or nanovoids.
Thin films of perovskite oxides offer the possibility of combining emerging concepts of strongly correlated electron phenomena and spin current in magnetic devices. However, spin transport and magnetization dynamics in these complex oxide materials are not well understood. Here, we experimentally quantify spin transport parameters and magnetization damping in epitaxial perovskite ferromagnet/paramagnet bilayers of La$_{2/3}$Sr$_{1/3}$MnO$_3$/SrRuO$_3$ (LSMO/SRO) by broadband ferromagnetic resonance spectroscopy. From the SRO thickness dependence of Gilbert damping, we estimate a short spin dif…
Advances in synthesis techniques and materials understanding have given rise to oxide heterostructures with intriguing physical phenomena that cannot be found in their constituents. In these structures, precise control of interface quality, including oxygen stoichiometry, is critical for unambiguous tailoring of the interfacial properties, with deposition of the first monolayer being the most important step in shaping a well-defined functional interface. Here, we studied interface formation and strain evolution during the initial growth of LaAlO3 on SrTiO3 by pulsed laser deposition, in search…
The band offsets for nine heterojunctions between titanates, zirconates, and niobates with the cubic perovskite structure were calculated from first principles. The effect of strain in contacting oxides on their energy structure, many-body corrections to the position of the band edges (calculated in the GW approximation), and the splitting of the conduction band resulting from spin-orbit interaction were consistently taken into account. It was shown that the neglect of the many-body effects can lead to errors in determination of the band offsets up to 0.36 eV. The failure of the transitivity r…
We use density functional theory calculations to show that the LaAlO3|SrTiO3 interface between insulating perovskite oxides is borderline in satisfying the Stoner criterion for itinerant ferromagnetism and explore other oxide combinations with a view to satisfying it more amply. The larger lattice parameter of an LaScO3|BaTiO3 interface is found to be less favorable than the greater interface distortion of LaAlO3|CaTiO3. Compared to LaAlO3|SrTiO3, the latter is predicted to exhibit robust magnetism with a larger saturation moment and a higher Curie temperature. Our results provide support for …
Predicting the stability of the perovskite structure remains a longstanding challenge for the discovery of new functional materials for many applications including photovoltaics and electrocatalysts. We developed an accurate, physically interpretable, and one-dimensional tolerance factor, τ, that correctly predicts 92% of compounds as perovskite or nonperovskite for an experimental dataset of 576 $ABX_3$ materials ($\textit{X} =$ $O^{2-}$, $F^-$, $Cl^-$, $Br^-$, $I^-$) using a novel data analytics approach based on SISSO (sure independence screening and sparsifying operator). τ is shown to gen…
In this paper we report measurements of 1/f noise in a crystalline metallic oxide with perovskite structure down to 4.2K. The results show existence of localized excitations with average activation energy $\approx$ 70-80 meV which produce peak in the noise at T $\approx$ 35-40K. In addition, it shows clear evidence of tunnelling type two-level-systems (as in glasses) which show up in noise measurements below 30K.
We predict through our first-principles calculations that four double perovskite oxides of Bi2ABO6 (AB = FeMo, MnMo, MnOs, CrOs) are half-metallic ferrimagnets. Our calculated results shows that the four optimized structures have negative formation energy, from -0.42 to -0.26 eV per formula unit, which implies that they could probably be realized. In the case of Bi2FeMoO6, the half-metallic gap and Curie temperature are predicted to reach to 0.71 eV and 650 K, respectively, which indicates that high spin polarization could be kept at high temperatures far beyond room temperature. It is believe…
In the present paper, the electronic, structural, thermodynamic, and elastic properties of cubic $PbGeO_{3}$ perovskite oxide are presented and computed using the WIEN2K code. The structural properties have been evaluated and they are in good agreement with the theoretical and experimental data. A phonon dispersion is made and it reveals that the cubic $PbGeO_{3}$ perovskite is dynamically stable. In addition, the electronic properties of $PbGeO_{3}$ shows an opening gap energy, meaning a semiconductor behavior with an indirect band gap equal to $1.67 eV$. Moreover, the obtained elastic consta…
Tuning the work functions of materials is of practical interest for maximizing the performance of microelectronic and (photo)electrochemical devices, as the efficiency of these systems depends on the ability to control electronic levels at surfaces and across interfaces. Perovskites are promising compounds to achieve such control. In this work, we examine the work functions of more than 1,000 perovskite oxide surfaces (ABO$_3$) by data-driven (machine-learning) analysis and identify the factors that determine their magnitude. While the work functions of BO$_2$-terminated surfaces are sensitive…
