Related papers: Engineering multifunctionality at oxide interfaces…
Superconductivity in the quasi-one-dimensional material Li$_{0.9}$Mo$_6$O$_{17}$ is analyzed based on a multiorbital extended Hubbard model. We found strong charge fluctuations at two different momenta ${\bf Q_1}$ and ${\bf Q_2}$ giving…
Based on a hybrid interlayer coupling mechanism, we study the coexistence of superconductivity (SC) and antiferromagnetism (AFM) in trilayer cuprates. By introducing an interlayer magnetic scattering term, we solve the multilayer $t{-}J$…
The central goal of crystal engineering is to develop precise control over material function \emph{via} rational design of structure. A particularly successful realisation of this paradigm is the example of hybrid improper ferroelectricity…
The intertwined ferroelectricity and band topology will enable the non-volatile control of the topological states, which is of importance for nanoelectrics with low energy costing and high response speed. Nonetheless, the principle to…
A layered system of charges with logarithmic interaction parallel to the layers and random dipoles in each layer is studied via a variational method and an energy rationale. These methods reproduce the known phase diagram for a single layer…
Moir\'e materials, with superlattice periodicity many times the atomic length scale, have enabled the studies of strong electronic correlations and band topology with unprecedented tunability. However, nonvolatile control of the moir\'e…
Motivated by recent studies on ferroelectric-like order coexisting with metallicity, we investigate ferroelectric (FE) superconductivity in which a FE-like structural phase transition occurs in the superconducting state. We consider a…
Controlling phase transitions in transition metal oxides remains a central feature of both technological and fundamental scientific relevance. A well-known example is the metal-insulator transition which has been shown to be highly…
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…
We theoretically discover purely electronic polarization modes in THz frequency region in dimer Mott insulators $\kappa$-(BEDT-TTF)$_2$X. The unusual low-frequency modes arise from the coupling between the oscillation of intradimer electric…
Charged polar interfaces such as charged ferroelectric domain walls or heterostructured interfaces of ZnO/(Zn,Mg)O and LaAlO3/SrTiO3, across which the normal component of electric polarization changes suddenly, can host large…
The coupling between antiferrodistortion (AFD) and ferroelectric (FE) polarization, universal for all tilted perovskite multiferroics, is known to strongly correlate with domain wall functionalities in the materials. The intrinsic…
Due to the lack of a net magnetization both at the interface and in the bulk, antiferromagnets with compensated interfaces may appear incapable of influencing the phase transition in an adjacent superconductor via the spin degree of…
Employing a first-principles and model Hamiltonian approach, we work out the electronic properties of polar-polar LaVO$_3$/KTaO$_3$ (LVO/KTO, 001) heterostrctures, with up to six layers of KTO and five layers of LVO. Our analyses indicate…
Type-II multiferroics, where spin interactions induce a ferroelectric polarization, are interesting for new device functionalities due to large magnetoelectric coupling. We report on a new type of multiferroicity in the quadruple-perovskite…
Magnetic phase transitions have been explored in a superlattice formed by stacking monolayers of $\rm LaTiO_{3}$ and $\rm LaVO_{3}$ alternately, using ab-initio density functional theory (DFT) and Monte-Carlo (MC) simulations. DFT derived…
The electric field control of functional properties is a crucial goal in oxide-based electronics. Non-volatile switching between different resistivity or magnetic states in an oxide channel can be achieved through charge accumulation or…
Interfaces between materials with differently ordered phases present unique opportunities to study fundamental problems in physics. One example is the interface between a singlet superconductor and a half-metallic ferromagnet, where Cooper…
It is of great interest to design and make materials in which ferroelectric polarisation is coupled to other order parameters such as lattice, magnetic and electronic instabilities. Such materials will be invaluable in next-generation data…
We have studied ab initio the phase transition in PbZrO3, a perovskite oxide usually presented as the prototypic anti-ferroelectric material. Our work reveals the crucial role that anti-ferrodistortive modes -- involving concerted rotations…