相关论文: Orthorhombic $ABC$ semiconductors as antiferroelec…
We use a first-principles rational-design approach to identify a previously-unrecognized class of ferroelectric materials in the $P63mc$ LiGaGe structure type. We calculate structural parameters, polarization and ferroelectric well depths…
We introduce antiferroelectric topological insulators as a new class of functional materials in which an electric field can be used to control topological order and induce topological phase transitions. Using first principles methods, we…
Antiperovskites share the same structure as perovskites, but allow completely different chemistries and nominal charge states of anions to be stabilized. This gives rise to many interesting phenomena, including septet superconductivity and…
Wurtzite-type nitrides have recently emerged as promising candidates for ferroelectric applications, yet their magnetic counterparts remain largely unexplored. Here, we establish MnSiN$_2$ and MnGeN$_2$ as aristotypes of a new multiferroic…
We discover that a large family of [Pb$_2$F$_2$]- and [Bi$_2$O$_2$]-based mixed-anion materials with a litharge-type structural unit are highly polarizable layered semiconductors on the edge of ferroelectricity. First-principles…
In this paper the synthesis and study of the structural, morphological, electrical, magnetic and electronic properties of the LaBiFe2O6 novel material are reported. The material was produced using the standard ceramic method. The Rietveld…
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…
Combining ferroelectricity with other properties such as visible light absorption or long-range magnetic order requires the discovery of new families of ferroelectric materials. Here, through the analysis of a high-throughput database of…
Magnetic topological materials, in which the time-reversal symmetry is broken, host various exotic quantum phenomena, including the quantum anomalous Hall effect, axion insulator states, and Majorana fermions. The study of magnetic…
The structural, electronic, magnetic and ferroelectric properties of Pb free double perovskite multiferroic Bi2FeTiO6 are investigated using density functional theory within the general gradient approximation (GGA) method. Our structural…
Lead zirconate (PbZrO$_3$) is considered the prototypical antiferroelectric material with an antipolar ground state. Yet, several experimental and theoretical works hint at a partially polar behaviour in this compound, indicating that the…
HoNiSi$_{3}$ is an intermetallic compound characterized by two successive antiferromagnetic transitions at $T_{N1} = 6.3$ K and $T_{N2} = 10.4$ K. Here, its zero-field microscopic magnetic structure is inferred from resonant x-ray magnetic…
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…
The electronic band structures of orthorhombic (oP28) and monoclinic (mC28) MnSb_2S_4 were investigated with ab initio calculations in the local spin density approximation (LSDA) to the density functional theory (DFT). An analysis of the…
New materials are currently sought for use in spintronics applications. Ferromagnetic materials with half metallic properties are valuable in this respect. Here we present the electronic structure and magnetic properties of binary compounds…
We report first principles calculations of the structural, electronic, elastic and vibrational properties of the semiconducting orthorhombic ZnSb compound. We study also the intrinsic point defects in order to eventually improve the…
Although ferroelectric materials are characterised by their parallel arrangement of electric dipoles, in the right boundary conditions these dipoles can reorganize themselves into vortices, antivortices and other non-trivial topological…
Antiferroelectrics have potential applications in energy conversion and storage, but are scarce, particularly among oxides that otherwise display rich ferroic behaviours. Are we overlooking potential antiferroelectrics, simply because we…
Antiferroelectricity is a state of matter that has so far eluded a clear-cut definition. Even in the best-known material realization, PbZrO$_3$, the physical nature of the driving force towards an antipolar order has not been settled yet.…
We present results of electronic band structure, Fermi surface and electron transport properties calculations in orthorhombic $n$- and $p$-type SnSe, applying Korringa-Kohn-Rostoker method and Boltzmann transport approach. The analysis…