Related papers: Prediction of polar ordered oxynitride perovskites
For decades, numerous attempts have been made to produce polar oxynitride perovskites, where some of the oxygen are replaced by nitrogen, but a polar ordered oxynitride has never been demonstrated. Caracas and Cohen studied possible ordered…
Perovskite oxynitrides have recently attracted attention for their ability to photocatalytically split water. Compared to oxides the arrangement of anions in the material represents a further structural degree of freedom. The bulk…
We investigate energetically favorable structures of ABO$_2$N oxynitrides as functions of pressure and strain via swarm-intelligence-based structure prediction methods, DFT lattice dynamics and first-principles molecular dynamics. We…
Recent discovery of HfO2-based and nitride-based ferroelectrics that are compatible to the semiconductor manufacturing process have revitalized the field of ferroelectric-based nanoelectronics. Guided by a simple design principle of charge…
There has been tremendous research activity in the field of magneto-electric (ME) multiferroics after Kimura et al. [1] showed that antiferromagnetic and ferroelectric order coexist in orthorhom- bically distorted perovskite TbMnO3 and are…
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…
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…
A dielectric anomaly has been found near the incommensurate to commensurate antiferromagnetic phase transition (TN2=230 K) in YBaCuFeO5 ceramics, a compound which crystallizes in an ordered perovskite structure. The existence of electric…
Organometallic lead halide perovskites are highly efficient materials for solar cells and other optoelectronic applications due to their high quantum efficiency and exceptional semiconducting properties. A peculiarity of these perovskites…
Using first-principles calculations, we predict that tunable ferroelectricity can be realized in oxide perovskites with the Grenier structure and ordered oxygen vacancies. Specifically, we show that $R_{1/3}A_{2/3}\mathrm{FeO}_{2.67}$…
The oxide heterostructure [(YFeO$_3$)$_5$(LaFeO$_3$)$_5$]$_{40}$, which is magnetically ordered and piezoelectric at room temperature, has been constructed from two weak ferromagnetic AFeO$_3$ perovskites with different A cations using…
Layered 2D organic-inorganic perovskite semiconductors support strongly confined excitons that offer significant potential for ultrathin polaritonic devices due to their tunability and huge oscillator strength. The application of a magnetic…
The possibility that metals may support ferroelectricity is an open issue. Anderson and Blount showed that certain martensitic transitions involve inversion symmetry breaking and the formal existence of a polar axis, so 'metallic…
We report a ferroelectric order at ~ 98 K for NiFe2O4, which carries an inverse spinel structure with a centrosymmetric Fd3m structure at room temperature. The value of spontaneous electric polarization is considerably high as ~ 0.29…
Polar and chiral crystal symmetries confer a variety of potentially useful functionalities upon solids by coupling otherwise noninteracting mechanical, electronic, optical, and magnetic degrees of freedom. We describe two unstudied phases…
The perovskite oxynitride LaTiO\textsubscript{2}N is a promising material for photocatalytic water splitting under visible light. One of the obstacles towards higher efficiencies of this and similar materials stems from charge-carrier…
The spontaneous polarization of wurtzite III-V nitrides XN (X=Al, Ga, In) and II-VI oxides YO (Y=Be, Zn) is investigated via first-principles computational methods. The modern treatment defines this quantity as the polarization difference…
Perovskite-type ternary nitrides with predicted exciting ferroelectricity and many other outstanding properties hold great promise to be an emerging class of advanced ferroelectrics for manufacturing diverse technologically important…
Recent progress in the understanding of the collective behavior of electrons and ions have revealed new types of ferroic orders beyond ferroelectricity and ferromagnetism, such as the ferroaxial state. The latter retains only rotational…
A comprehensive understand of the intrinsic piezoelectric anisotropy stemming from diverse chemical and physical factors is a key step for the rational design of highly anisotropic materials. We performed high-throughput calculations on…