相关论文: Positive effective Q12 electrostrictive coefficien…
A correlation between structure and vibrational properties related to a ferroelectric to paraelectric phase transition in perovskite Pb(1-x)(Na0.5Sm0.5)xTiO3 (PNST - x) polycrystalline powders is discussed. Substitution leads to reduction…
We extend our previous first-principles theory for perovskite ferroelectric phase transitions to treat also antiferrodistortive phase transitions. Our approach involves construction of a model Hamiltonian from a Taylor expansion,…
The rotational instability of the electric polarization P during phase transformations between ferroelectric phases is of great practical interest, since it may be accompanied by extremely large values of the piezoelectric coefficient, and…
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…
Rare earth perovskite oxides constitute a wide family of materials presenting functional proper- ties strongly coupled to their crystalline structure. Here, we report on the experimental results on epitaxial PrVO3 deposited on SrTiO3 single…
The synthesis conditions of SrTiO$_3$(Co) samples in which cobalt predominantly enters the $A$ or $B$ sites of the perovskite $AB$O$_3$ structure are found. EXAFS studies show that the Co impurity at the $A$ site is off-center and is…
The need for faster and more miniaturised electronics is challenging scientists to develop novel forms of electronics based on quantum degrees of freedom different from electron charge. In this fast-developing field, often referred to as…
The crystal structure of BiFeO3/BaxSr1-xTiO3 (BFO/BST) heterostructures with x = 0.2, 0.6 and 0.8, grown on single-crystal MgO (001) substrate was investigated by x-ray diffraction and Raman spectroscopy in order to determine the influence…
We use density functional theory within the generalized gradient approximation to characterize the dielectric response of rare earth oxides: (La,Sc)2 O3 bixbyite, and LaScO3 perovskite. We focus on the role of strain on the phonon…
The lead halide perovskites demonstrate huge potential for optoelectronic applications, high energy radiation detectors, light emitting devices and solar energy harvesting. Those materials exhibit strong spin-orbit coupling enabling…
We investigate the electrostrictive response across a ferroelectric phase transition from first-principles calculations and refute the prevailing view of constant electrostriction across the ferroelectric phase boundary. We take as a case…
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…
We investigate the effects of compressive strain on the electrical resistivity of 5d iridium based perovskite SrIrO3 by depositing epitaxial films of thickness 35 nm on various substrates such as GdScO3 (110), DyScO3 (110), and SrTiO3…
Owing to the versatility in their chemical and physical properties, transition metal perovskite oxides have emerged as a new category of highly efficient photocatalysts for photoelectrochemical water splitting. Here, to understand the…
By using first-principles methods based on density functional theory we revisited the zero-temperature phase diagram of stoichiometric SrCoO3, a ferromagnetic metallic perovskite that undergoes significant structural, electronic, and…
The strain dependence of electric and magnetic properties has been widely investigated, both from a fundamental science perspective and an applications point of view. Electromechanical coupling through field-induced polarization rotation…
The excitons in the orthorhombic phase of the perovskite CH$_3$NH$_3$PbI$_3$ are studied using the effective mass approximation. The electron-hole interaction is screened by a distance-dependent dielectric function, as described by the…
We review the role that first-principles calculations have played in understanding the effects of substrate-imposed misfit strain on epitaxially grown perovskite ferroelectric films. We do so by analyzing the case of BaTiO$_3$,…
Perovskite oxide ferroelectrics show classical soft mode behaviour typical for the onset of a homogeneous long-range polar state and a displacive phase transition. Besides these long wave length properties, local effects are observed by…
In ABO3 perovskites, oxygen octahedron rotations are common structural distortions that can promote large ferroelectricity in BiFeO3 with an R3c structure [1], but suppress ferroelectricity in CaTiO3 with a Pbnm symmetry [2]. For many…