相关论文: Hexagonal $ABC$ as semiconducting ferroelectrics
We use a first-principles rational-design approach to identify a previously-unrecognized class of antiferroelectric materials in the $Pnma$ MgSrSi structure type. The MgSrSi structure type can be described in terms of antipolar distortions…
One of the central challenges in materials science is the design of functional and multifunctional materials, in which large responses are produced by applied fields and stresses. A rapidly developing paradigm for the rational design of…
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…
Electronic structure calculations using quantum Monte Carlo (QMC) methods conclusively show that pure CaB$_6$ is a narrow-gap semiconductor with an $X$-point gap $\sim 1.3$ eV. This should put to rest controversies as to whether the…
We report a high throughput computational search for two-dimensional ferroelectric materials. The starting point is 252 pyroelectric materials from the computational 2D materials database (C2DB) and from these we identify 64 ferroelectric…
The dielectric response of materials underpins electronics and photonics. Established semiconductor materials have a narrow range of dielectric susceptibility, with low-frequency values on the order of 10. Strong and variable dielectric…
We use a combination of symmetry analysis and high-throughput density functional theory calculations to search for new ferroelectric materials. We use two search strategies to identify candidate materials. In the first strategy, we start…
Emergent functionalities of structural and topological defects in ferroelectric materials underpin an extremely broad spectrum of applications ranging from domain wall electronics to high dielectric and electromechanical responses. Many of…
Based on first-principles calculations and k .p effective models, we report physical properties of ferroelectric-like hexagonal polar metals with P63mc symmetry, which are distinct from those of conventional metals with spatial inversion…
In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results…
Fluid molecular ferroelectrics are a new class of organic materials where ferroelectricity is found in conjunction with 3D fluidity whilst still retaining spontaneous polarization values comparable to their traditional solid state…
It is thought that the proposed new family of multi-functional materials namely the ferroelectric thermoelectrics may exhibit enhanced functionalities due to the coupling of the thermoelectric parameters with ferroelectric polarization in…
Based on first-principles calculations, we find that LiZnBi, a metallic hexagonal $ABC$ compound, can be driven into a Dirac semimetal with a pair of Dirac points by strain. The nontrivial topological nature of the strained LiZnBi is…
High entropy alloys (HEAs) are the new class of materials with an attractive combination of tunable mechanical and physicochemical properties. They crystallize mainly in cubic structures, however, for practical applications, HEAs with…
This paper provides a brief introduction to the phenomenological aspects of the polarization in ferrroelectric materials, and then an analysis of a few selected topics related to the modelling of ferroelectrics. The description of…
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 present a class of Rashba systems in hexagonal semiconducting compounds, where an electrical control over spin-orbital texture is provided by their bulk ferroelectricity. Our first-principles calculations reveal a number of such…
Half-metallic ferromagnetism (HMFM) occurs rarely in materials and yet offers great potential for spintronic devices. Recent experiments suggest a class of compounds with the `ThCr$_{2}$Si$_{2}$' (122) structure -- isostructural and…
We study polycrystalline samples of the hexagonal pnictides, CaAgP and CaAgAs, both of which are ideal candidates for line-node Dirac semimetals. The polycrystalline samples of CaAgP and CaAgAs obtained in this study are low-carrier metals,…
Proximity ferroelectricity is a novel paradigm for inducing ferroelectricity in a non-ferroelectric polar material such as AlN or ZnO that are typically unswitchable with an external field below their dielectric breakdown field. When placed…