Related papers: Predicting polarization enhancement in multicompon…
Using a combination of first-principles and effective-Hamiltonian approaches, we map out the structure of BaTiO3 under epitaxial constraints applicable to growth on perovskite substrates. We obtain a phase diagram in temperature and misfit…
The quest to create superconductors with higher transition temperatures is as old as superconductivity itself. One strategy, popular after the realization that (conventional) superconductivity is mediated by phonons, is to chemically…
We report on the fabrication of all perovskite Mott insulator/band insulator YTiO3/CaTiO3 superlattices by pulsed laser deposition. The combination of in situ reflection high energy electron diffraction, X-ray diffraction, and X-ray…
We investigate nanoscale domain engineering via epitaxial coupling in a set of SrRuO$_3$/PbTiO$_3$/SrRuO$_3$ heterostructures epitaxially grown on (110)$_o$-oriented DyScO$_3$ substrates. The SrRuO$_3$ layer thickness is kept at 55 unit…
High-quality Pr0.7Ca0.3MnO3/SrRuO3 superlattices were fabricated by pulsed laser deposition and were investigated by high-resolution transmission electron microscopy and SQUID magnetometry. Superlattices with orthorhombic and tetragonal…
When decreasing the size of nanoscale magnetic particles their magnetization becomes vulnerable to thermal fluctuations as approaching the superparamgnetic limit, hindering thus applications relying on a stable magnetization. Here, we show…
In the development of first-principles high-throughput searches for materials with desirable functional properties, there is a clear need for an efficient method to determine the ground state and low-energy alternative structures of…
Pure NaNbO$_{3}$ is an antiferroelectric material at room temperature that irreversibly transforms to a ferroelectric polar state when subjected to an external electrical field or lattice strain. Experimentally, it has been observed that…
The transport dynamics of itinerant charge carriers and their interactions with the environment. For two-dimensional oxide thermoelectrics, predominantly represented by doped SrTiO3-based superlattices, reduced spatial dimensions and…
There are increasing evidences that ferroelectric states at the nanoscale can exhibit fascinating topological structures including polar vortices and skyrmions,akin to those observed in the ferromagnetic systems. Here we report the…
Using first-principles calculations we examine the crystal structures and phase transitions of nitride perovskite LaWN$_3$. Lattice dynamics calculations indicate that the ground-state structure belongs to space group $R3c$. Two competitive…
Tailoring at will polar textures in ferroelectrics is critical for the development of nanoscale electronics and functional oxide technologies. Freestanding ferroelectric membranes have enabled studies of strain-induced polarization…
Highly-crystalline ferroelectric oxides integrated on Si hold great promise for energy-efficient memory and logic technologies. Exploiting epitaxial strain engineering in these materials is, however, severely hampered on Si, where the large…
Using density functional theory calculations, ultrathin films of SrVO3(d1) and SrCrO3(d2) on SrTiO3 substrates have been studied as possible multiferroics. Although both are metallic in the bulk limit, they are found to be insulating as a…
Using first-principles electronic structure calculations, we studied the electronic and thermoelectric properties of SrTiO3 based oxide materials and their nanostructures identifying those nanostructures which possess highly anisotropic…
In quantum materials, degeneracies and frustrated interactions can have a profound impact on the emergence of long-range order, often driving strong fluctuations that suppress functionally relevant electronic or magnetic phases. Engineering…
We investigated the magnetic and optical properties of [(LaMnO3)n/(SrTiO3)8]20 (n = 1, 2, and 8) superlattices grown by pulsed laser deposition. We found a weak ferromagnetic and semiconducting state developed in all superlattices. An…
For decades it has been a well-known fact that among the few ferroelectric compounds in the perovskite family namely BaTiO3, KNbO3, PbTiO3 Na1/2Bi1/2TiO3 the dielectric and piezoelectric properties of BaTiO3 is considerably higher than the…
SrTiO$_3$ is an incipient ferroelectric on the verge of a polar instability, which is avoided at low temperatures by quantum fluctuations. Within this unusual quantum paraelectric phase, superconductivity persists despite extremely dilute…
PbTiO$_3$ is a ferroelectric perovskite semiconductor with favourable electronic and optical properties, making it suitable for a wide range of applications, including photo-catalysis and (opto)electronic devices. Despite its relevance, an…