Related papers: Anion-order driven polar interfaces at LaTiO$_2$N …
We investigate the structural, electronic, transport, and thermoelectric properties of LaNiO$_3$/SrTiO$_3(001)$ superlattices containing either exclusively $n$- or $p$-type interfaces or coupled interfaces of opposite polarity by using…
A hypothetical layered oxide La_2NiMO_6 where NiO_2 and MO_2 planes alternate along the c-axis of ABO_3 perovskite lattice is considered theoretically. Here, M denotes a trivalent cation Al, Ga,... such that MO_2 planes are insulating and…
The application of modern layer-by-layer growth techniques to transition-metal oxide materials raises the possibility of creating new classes of materials with rationally designed correlated electron properties. An important step toward…
Short-range ordering in cation-disordered cathodes can have a significant effect on their electrochemical properties. Here, we characterise the cation short-range order in the antiperovskite cathode material Li$_2$FeSO, using density…
Interfaces can differ from their parent compounds in terms of charge, spin, and orbital orders and are fertile ground for emergent phenomena, strongly correlated physics, and device applications. Here, we discover that ferroelectric order…
The relative importance of atomic defects and electron transfer in explaining conductivity at the crystalline LaAlO3/SrTiO3 interface has been a topic of debate. Metallic interfaces with similar electronic properties produced by amorphous…
First-principles density functional calculations demonstrate that a spin-polarized two-dimensional conducting state can be realized at the interface between two non-magnetic band insulators. The (001) surface of the diamagnetic insulator…
The physics of oxide superlattices is considered for pristine (001) multilayers of the band insulators LaAlO3 and SrTiO3 with alternating p and n interfaces. First principles results and a model of capacitor plates offer a simple paradigm…
The discovery of a two-dimensional electron system (2DES) at the interfaces of perovskite oxides such as LaAlO3 and SrTiO3 has motivated enormous efforts in engineering interfacial functionalities with this type of oxide heterostructures.…
Nickel-based superconductors provide a long-awaited experimental platform to explore possible cuprate-like superconductivity. Despite similar crystal structure and $d$ electron filling, these systems exhibit several differences. Nickelates…
We present electronic structure calculations on layered nickelate oxyfluorides derived from the Ruddlesden-Popper arisotype structure in search of unidentified materials that may host nickelate superconductivity. By performing anion…
Polar discontinuities occurring at interfaces between two different materials constitute both a challenge and an opportunity in the study and application of a variety of devices. In order to cure the large electric field occurring in such…
Unprecedented and fascinating phenomena have been recently observed at oxide interfaces between centrosymmetric cubic materials, such as LaAlO$_3$ and SrTiO$_3$, where a polar discontinuity across the boundary gives rise to polarization…
In this paper, an efficient computational material design approach (cluster expansion) is employed for the ferroelectric $PbTiO_3$/$SrTiO_3$ system. Via exploring a conguration space including over $3 \times 10^6$ candidates, two special…
We use first principles density functional theory calculations to examine the effect of multiple anions on the Peierls distortion in the rutile oxyfluoride TiOF. By using a structure enumeration approach, we obtain the ground state atomic…
Ferroelectric-dielectric superlattices have attracted renewed interest for their ability to frustrate the polar order, leading to the emergence of exotic polar textures. The electrostatic depolarization, thought to be responsible for the…
Interface structure at polar/non-polar interfaces has been shown to be a key factor in controlling emergent behavior in oxide heterostructures, including the LaFeO$_3$/$\textit{n}$-SrTiO$_3$ system. We demonstrate via high energy resolution…
Oxide interfaces feature unique two-dimensional (2D) electronic systems with diverse electronic properties such as tunable spin-orbit interaction and superconductivity. Conductivity emerges in these interfaces when the thickness of an…
In complex materials observed electronic phases and transitions between them often involves coupling between many degrees of freedom whose entanglement convolutes understanding of the instigating mechanism. Metal-insulator transitions are…
Oxynitrides are used in a variety of applications including photocatalysts, high-k dielectrics or wear-resistant coatings and often show intriguing multi-functionality. To accelerate the co-optimization of the relevant material properties…