相关论文: Epitaxially strained SnTiO$_{3}$ at finite tempera…
Using an extension of a first-principles method developed by King-Smith and Vanderbilt [Phys. Rev. B {\bf 49}, 5828 (1994)], we investigate the effects of in-plane epitaxial strain on the ground-state structure and polarization of eight…
The effect of in-plane strain on the nonlinear dielectric properties of SrTiO3 epitaxial thin films is calculated using density-functional theory within the local-density approximation. Motivated by recent experiments, the structure,…
While polar metals are a metallic analogue of ferroelectrics, magnetic polar metals can be considered as a metallic analogue of multiferroics. There have been a number of attempts to integrate magnetism into a polar metal by synthesizing…
Using density-functional theory calculations, we investigate the magnetic as well as the dynamical properties of tetragonal SrRuO3 (SRO) under the influence of epitaxial strain. It is found that both the tensile and compressive strain in…
We investigate the effect of epitaxial strain on the Mott metal-insulator transition (MIT) in perovskite systems with d^1 and d^2 electron configuration of the transition metal (TM) cation. We first discuss the general trends expected from…
The integration of ferromagnetic and ferroelectric materials into hybrid heterostructures yields multifunctional systems with improved or novel functionality. We here report on the structural, electronic and magnetic properties of the…
The sensitivity of materials properties, particularly those of perovskite oxides, to epitaxial strain has been exploited to great advantage to create materials with new or enhanced properties. Although it has certainly been recognized that…
By combining ab initio simulations including an on-site Coulomb repulsion term and Boltzmann theory, we explore the thermoelectric properties of (LaNiO$_3$)$_n$/(LaAlO$_3$)$_n$(001) superlattices ($n=1,3$) and identify a strong dependence…
Antiperovskite nitrides with the general formula M$_3$N have attracted significant attention due to their tunable electronic and magnetic properties. Among them are many cobalt-based compounds predicted to exhibit high thermodynamic…
SrTiO$_{3}$ undergoes a cubic-to-tetragonal phase transition at 105K. This antiferrodistortive transition is believed to be in competition with incipient ferroelectricity. Substituting strontium by isovalent calcium induces a ferroelectric…
Ferroelectric BaTiO3 films with large polarization have been integrated with Si(001) by pulsed laser deposition. High quality c-oriented epitaxial films are obtained in a substrate temperature range of about 300 deg C wide. The deposition…
The dielectric properties of strontium titanate (SrTiO$_3$) have previously been reported from room temperature to low temperatures with conflicting results. In this work, precision measurement of the permittivity is undertaken by…
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…
SrTiO3 plays a central role in oxide electronics. It is the substrate of choice for functional oxide heterostructures based on perovskite-structure thin-film stacks, and its surface or interface with a polar oxide such as LaAlO3 can become…
Method of derivation of phenomenological thermodynamic potential of solid solutions is proposed in which the interaction of the order parameters of constituents is introduced through the account of elastic strain due to misfit of the…
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…
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…
We present a first-principles investigation of ferroelectricity in layered perovskite oxide La2Ti2O7 (LTO), one of the compounds with highest Curie temperature known (1770 K). Our calculations reveal that LTO's ferroelectric transition…
Freestanding perovskite oxide membranes provide a novel platform for elastic strain engineering, enabling the manipulation of phonon transport free from substrate clamping. In this work, we investigate the thermal transport properties of…
The complex elastic compliance and dielectric susceptibility of (Na_{0.5}Bi_{0.5})_{1-x}Ba_{x}TiO_{3} (NBT-BT) have been measured in the composition range between pure NBT and the morphotropic phase boundary included, 0 <= x <= 0.08. The…