Related papers: Competing structural instabilities in cubic perovs…
At a temperature of roughly 1\,K, \ce{Sr2RuO4} undergoes a transition from a normal Fermi liquid to a superconducting phase. Even while the former is relatively simple and well understood, the superconducting state is not even after 25…
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 perform a comparative study on thermoelectric performance of antiperovskite oxides $Ae_3Tt$O and nitrides $Ae_3Pn$N ($Ae=$ Ca, Sr, Ba; $Tt=$ Ge, Sn, Pb; $Pn=$ As, Sb, Bi) by means of first-principles calculation. As for the oxides with…
Layers of perovskites, found in 3D materials, 2D heterostructures, and nanotubes, often distort from high symmetry to facilitate dipole polarisation that is exploitable in many applications. Using density-functional theory calculations,…
The impact of ordered vacancies on the dynamic stability of perovskites is investigated under the $\textit{ab initio}$ framework with a focus on cubic BaFeO$_{3}$ ($Pm\bar{3}m$) and vacancy-ordered monoclinic BaFeO$_{2.67}$ ($P2_{1}/m$).…
Under external stimuli, lead halide perovskites exhibit large atomic fluctuations, impacting optical and electron transport properties that affect device performance in operational settings. However, a thorough understanding of the atomic…
Nitride perovskites are supposed to exhibit excellent properties as oxide analogues and may even have better performance in specific fields for their more covalent characters. However, till now, very limited nitride perovskites have been…
We have studied ab initio the phase transition in PbZrO3, a perovskite oxide usually presented as the prototypic anti-ferroelectric material. Our work reveals the crucial role that anti-ferrodistortive modes -- involving concerted rotations…
Hybrid organic inorganic formate perovskites, AB(HCOO)$_3$, is a large family of compounds which exhibit variety of phase transitions and diverse properties. Some examples include (anti)ferroelectricity, ferroelasticity,…
The structural flexibility and multifunctional nature of double perovskite oxides make them attractive for applications requiring coupled optical, mechanical, and thermal performance. Using first-principles computations, this study examines…
X-ray diffraction, dynamical mechanical analysis and infrared reflectivity studies revealed an antiferrodistortive phase transition in EuTiO3 ceramics. Near 300K the perovskite structure changes from cubic Pm-3m to tetragonal I4/mcm due to…
We present first-principles density-functional calculations using the local density approximation to investigate the structural instability of cubic perovskite BaBiO_3. This material might exhibit charge disproportionation and some evidence…
Composites of ferroelectric and paraelectric perovskites have attracted a lot of attention due to their application potential in energy storage as well as novel computing and memory devices. So far the main focus of research has been on…
Recent progress in the understanding of the collective behavior of electrons and ions have revealed new types of ferroic orders beyond ferroelectricity and ferromagnetism, such as the ferroaxial state. The latter retains only rotational…
Halide perovskites, with prototype cubic phase ABX3, undergo various phase transitions accompanied by rigid rotations of corner-sharing BX6 octahedra. Using first-principles density functional theory calculations, we have performed a…
The (001) surfaces of polar perovskites BaTiO$_3$ and PbTiO$_3$ have been studied from first principles at T=0 K. For both cases of polarization, the most stable TiO-terminated interfaces show intrinsic ferroelectricity. In the topmost…
Sub-oxides with the anti-perovskite structure constitute a large part of the interstitial stabilized compounds with novel chemical and physical properties, especially in the systems containing rare earth elements and/or early transition…
It is of great interest to design and make materials in which ferroelectric polarisation is coupled to other order parameters such as lattice, magnetic and electronic instabilities. Such materials will be invaluable in next-generation data…
Design of novel artificial materials based on ferroelectric perovskites relies on the basic principles of electrostatic coupling and in-plane lattice matching. These rules state that the out-of-plane component of the electric displacement…
Comprehensive review of investigations of substances with a small difference in the energies of the ferroelectric and antiferroelectric types of dipole ordering is presented. Detailed analysis of the stability of homogeneous phases and…