相关论文: Polar octahedral rotations: a path to new multifun…
The search for new ferroelectric (FE) materials holds promise for broadening our understanding of FE mechanisms and extending the range of application of FE materials. Here we investigate a class of ABO3 and A2BB'O6 materials that can be…
We study the electrical behavior of multiferroic BiFeO$_3$ by means of first-principles calculations. We do so by constraining a specific component of the electric displacement field along a variety of structural paths, and by monitoring…
Thickness driven electronic phase transitions are broadly observed in different types of functional perovskite heterostructures. However, uncertainty remains whether these effects are solely due to spatial confinement, broken symmetry or…
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)$_6$]…
Multiferroics, defined for those multifunctional materials in which two or more kinds of fundamental ferroicities coexist, have become one of the hottest topics of condensed matter physics and materials science in recent years. The…
The fabrication technique of freestanding oxide flakes by epitaxial lift-off has made significant contributions to the multifunctional oxide thin film research. Several highly impactful work have recently demonstrated the robustness of…
We propose the existence, via analytical derivations, novel phenomenologies, and first-principles-based simulations, of a new class of materials that are not only spontaneously optically active, but also for which the sense of rotation can…
Ferroelectrics have a spontaneous electrical polarization that is arranged into domains and can be reversed by an externally applied field. This high versatility makes them useful in enabling components such as capacitors, sensors, and…
The need for faster and more miniaturised electronics is challenging scientists to develop novel forms of electronics based on quantum degrees of freedom different from electron charge. In this fast-developing field, often referred to as…
The conditions under which ferromagnetism may occur in transition metal oxides with partially filled $t_{2g}$ shells such as vanadium-based perovskites are studied using a combination of density functional and single-site dynamical mean…
Ferroelectric control of altermagnetism in momentum space has been studied widely, while the control of magnetism in real space of altermagnets are still rare. We present a design rule to identify multiferroicity in n=2 Ruddlesden-Popper…
Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge carrier lifetimes, which are attributed to their dynamic…
High-temperature electronic materials are in constant demand as the required operational range for various industries increases. Here we design $(A,A^\prime)B_2$O$_6$ perovskite oxides with [111] ``rock salt" $A$-site cation order and…
We have developed first-principles models, based on a general parametrization of the full potential-energy surface, to investigate the lattice-dynamical properties of perovskite oxides. We discuss the application of our method to prototypic…
We study the interplay of structural and polar distortions in hexagonal YMnO3 and short-period PbTiO3/SrTiO3 superlattices by means of first-principles calculations at constrained electric displacement field D. We find that in YMnO3 the…
Emerging ferroic materials may pave a new way to next-generation nanoelectronic and spintronic devices due to their interesting physical properties. Here, we systematically review unconventional ferroelectric systems, from Hf-based and…
This work presents the most detailed and extensive theoretical study to date of the structural configurations of Ruddlesden-Popper (RP) phases in antiferrodistortive (AFD) perovskites and formulates a program of study which can be pursued…
Magnetism and transport are two key functional ingredients in modern electronic devices. In oxide heterostructures, ferroelectricity can provide a new route to control these two properties via electrical operations, which is scientifically…
Orbitally ordered states evolving coincidentally with structural distortions and magnetic ordering provide a novel route to controlling electronic and magnetic properties of materials through external fields. We report an unprecedented…
The presence of a switchable spontaneous electric polarization makes ferroelectrics ideal candidates for the use in many applications such as memory and sensors devices. Since known ferroelectrics are rather limited, finding new…