Related papers: Convert widespread paraelectric perovskite to ferr…
In spite of being highly relevant for the development of a new generation of information storage devices, not many single-phase materials displaying magnetic and ferroelectric orders above room temperature are known. Moreover, these…
We report a first-principles study of Bi-based 3$d$-5$d$ ordered double perovskite oxides (A$_2$BB$^\prime$O$_6$) with a 3$d$ atom (Fe) at the B-site and 5$d$ atoms (Re,Ir) at the B$^\prime$-site while keeping highly polarizable ions…
We report electrically switchable polarization and ferroelectric domain scaling over a thickness range of 5-100 nm in BiFeO3 films deposited on [110] vicinal substrates. The BiFeO3 films of variable thickness were deposited with SrRuO3…
The nanoelectronic applications of current ferroelectrics have been greatly impeded by their incompatibility with silicon. In this paper we propose a way to induce ferroelectricity in silicon dioxide (SiO2), which is still the most widely…
We propose a method of controlling the metal-insulator transition of one perovskite material at its interface with a another ferroelectric material based on first principle calculations. The operating principle is that the rotation of…
BiFeO$_3$ is a technologically relevant multiferroic perovskite featuring ferroelectricity and antiferromagnetism. Its lattice, magnetic, and ferroelectric degrees of freedoms are coupled to its optically active excitations and thus hold…
Using first-principles calculations we predict that the layered-perovskite metal Bi$_5$Mn$_5$O$_{17}$ is a ferromagnet, ferroelectric, and ferrotoroid which may realize the long sought-after goal of a room-temperature ferromagnetic…
We investigate the electronic, ferroelectric and magnetic properties of KTaO3/PbTiO3 interfaces by using conventional density functional theory (DFT) and advanced DFT such as hybrid functional HSE06. We show that doped holes in valence…
We report on the growth and properties of high quality bicolor oxide superlattices, composed of two perovskites out of BaTiO3, CaTiO3, and SrTiO3. The artificially grown superlattices are structurally unique and have a macroscopically…
The c(2$\times$2) reconstruction of (001) PbTiO$_3$ surfaces is studied by means of first principles calculations for paraelectric (non-polar) and ferroelectric ([001] polarized) films. Analysis of the atomic displacements in the…
For the ferroelectric perovskite compounds BaTiO3 and PbTiO3, we have studied the effects of external electric fields on the structural properties of the (001) surfaces. The field-induced changes in the surface interlayer spacings and…
Dielectric response as a function of frequency for high-permittivity dielectric and ferroelectric materials is discussed emphasizing the dynamic behaviour in the microwave and infrared range. After introducing the usual modelling of the…
The oxide heterostructure [(YFeO$_3$)$_5$(LaFeO$_3$)$_5$]$_{40}$, which is magnetically ordered and piezoelectric at room temperature, has been constructed from two weak ferromagnetic AFeO$_3$ perovskites with different A cations using…
Whereas ferroelectricity may vanish in ultra-thin ferroelectric films, it is expected to emerge in ultra-thin anti-ferroelectric films, sparking people's interest in using antiferroelectric materials as an alternative to ferroelectric ones…
The presence of domains in ferroic materials can negatively affect their macroscopic properties and hence their usefulness in device applications. From an experimental perspective, measuring materials comprising multiple domains can…
Aurivillius ferroelectric $Bi_2WO_6$ (BWO) encompasses a broad range of functionalities, including robust fatigue-free ferroelectricity, high photocatalytic activity, and ionic conductivity. Despite these promising characteristics, an…
Density functional theory calculations have been performed for the structural, electronic, magnetic and ferroelectric properties of a mixed-valence Fe(II)-Fe(III) formate framework [NH$_2$(CH$_3$)$_2$][Fe$^{\rm III}$Fe$^{\rm II}$(HCOO)$_6$]…
PbTiO$_3$ is a simple but very important ferroelectric oxide that has been extensively studied and widely used in various technological applications. However, most previous studies and applications were based on the bulk material or the…
Using first-principles density functional theory, we study piezoelectricity in short-period superlattices made with combination of ferroelectric and paraelectric components and exhibiting polar discontinuities. We show that piezoelectric…
Since the first report of ferroelectricity in nanoscale HfO$_2$-based thin films in 2011, this silicon-compatible binary oxide has quickly garnered intense interest in academia and industry, and continues to do so. Despite its deceivingly…