相关论文: Atom probe analysis of BaTiO3 enabled by metallic …
Short period ferroelectric/ferroelectric BaTiO3 (BTO)/PbTiO3 (PTO) superlattices are studied using density functional theory. Contrary to the trends in paraelectric/ferroelectric superlattices the polarization remains nearly constant for…
We explore the interplay between ferroelectricity and metallicity, which are generally considered to be contra-indicated properties, in the prototypical ferroelectric barium titanate, BaTiO$_3$. Using first-principles density functional…
The stability, electronic structure, optical and thermoelectric properties of Te-doped BaTiO3 are investigated by first-principal calculation based on the density functional theory and Boltzmann transport theory implemented in WIEN2K and…
Micrometric domains of precise ferroelectric polarization have been written into a 20 nm thick epitaxial thin film of BaTiO3(001) (BTO) on a Nb doped SrTiO3 (STO) substrate using PiezoForce Microscopy (PFM). The domain dependent electronic…
Materials with low work functions are critical for an array of applications requiring the facile removal or efficient transport of electrons through a device. Perovskite oxides are a promising class of materials for finding low work…
We report studies of ferroelectricity in ultra-thin perovskite films with realistic electrodes. The results reveal stable ferroelectric states in thin films less than 10 \AA thick with polarization normal to the surface. Under short-circuit…
A method for evaluating the piezoelectric response of unpoled ferroelectric ceramics from elastic and dielectric measurements is proposed and tested on BaTiO$_3$. The method is based on the observation that the softening in a ferroelectric…
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…
Ferroelectric materials underlie key optical technologies in optical communications, integrated optics and quantum computing. Yet, there is a lack of a consistent thermodynamic framework to predict the optical properties of ferroelectrics…
The low thermal conductivity of piezoelectric perovskites is a challenge for high power transducer applications. We report first principles calculations of the thermal conductivity of ferroelectric PbTiO$_3$ and the cubic nearly…
Atomistic defect engineering through the pulsed laser epitaxy of perovskite transition metal oxides offers facile control of their emergent opto-electromagnetic and energy properties. Among the various perovskite oxides, EuTiO3 exhibits a…
We provide a fundamental insight into the microscopic mechanisms of the ageing processes. Using large scale molecular dynamics simulations of the prototypical ferroelectric material PbTiO3, we demonstrate that the experimentally observed…
Analyzing porous (nano)materials by the atom probe tomography has been notoriously difficult. The electrostatic pressure intensifies stress at voids which results in premature failure of the specimen, and the electrostatic field…
There have been a large number of papers on bismuth ferrite (BiFeO3) over the past few years, trying to exploit its room-temperature magnetoelectric multiferroic properties. Although these are attractive, BiFeO3 is not the ideal…
Surfaces and interfaces of ferroelectric oxides exhibit enhanced functionality, and therefore serve as a platform for novel nano and quantum technologies. Experimental and theoretical challenges associated with examining the subtle…
Some of the Multiferroics [1] form a rare class of materials that exhibit magnetoelectric coupling arising from the coexistence of ferromagnetism and ferroelectricity, with potential for many technological applications.[2,3] Over the last…
We report on a study of charge transport in EuTiO$_{3-\delta}$ single crystals with carrier density tuned across several orders of magnitude. Comparing this system with other quasi-cubic perovskites, in particular strontium titanate, we…
The perovskite crystal BaTiO3 is modeled using a first-principles based effective Hamiltonian and molecular dynamics simulations are performed to estimate the pyroelectric response. The electrocaloric temperature change, \DeltaT, is…
Materials with magnetoelectric coupling (MEC) between ferroic orders at room temperature are emerging field in modern technology and physics. BaTiO3 is a robust ferroelectric in which several doping has led to MEC. In Ca and Mn modified…
This research study the sol/gel synthesis of lithium-doped barium stannate titanate BaTi0.89Sn0.11O3 (BTS11) and investigates how varying composition with lithium affect its structural, morphological, ferroelectric, optical, and electrical…