Related papers: Ferroelectricity in free standing perovskite-based…
The stability of high-symmetry $P4mm$ polar phase in eleven ferroelectric perovskite superlattices with the polar discontinuity is studied from first principles. In most superlattices, this phase exhibits either the ferroelectric or the…
We present a first principles study of the series of multiferroic barium fluorides with the composition BaMF4, where M is Mn, Fe, Co, or Ni. We discuss trends in the structural, electronic, and magnetic properties, and we show that the…
We report observation of surface-defect-induced room temperature multiferroicity - surface ferromagnetism ($M_S$ at 50 kOe $\sim$0.005 emu/g), ferroelectricity ($P_R$ $\sim$2 nC/cm$^2$), and significantly large magnetoelectric coupling…
Type-II multiferroics, in which the magnetic order breaks inversion symmetry, are appealing for both fundamental and applied research due their intrinsic coupling between magnetic and electrical orders. Using first-principles calculations…
A defect model involving cation and anion vacancies and anti-site defects is proposed that accounts for the non-stoichiometry of multi-valent $A$-site Na$_{0.5}$Bi$_{0.5}$TiO$_3$ based perovskite oxides with $ABO_3$ composition. A series of…
Based on ab initio density functional theory, we have investigated a microscopic mechanism that leads to Fe$^{2+}_{B}$/Fe$^{3+}_{B}$ dimerization and consequent ferroelectricity in charge ordered Fe$_{3}$O$_{4}$ with $P2$ symmetry. In…
Metal-organic frameworks (MOFs) possess a hybrid nature, combining the inorganic properties from the metal ions and the organic properties from the molecular linkers. Stroppa, \textit{et al.}, showed that the perovskite-type MOF…
We discovered a near room temperature lead-free relaxor-ferroelectric (Ba0.6Bi0.2Li0.2)TiO3 (BBLT) having A-site compositional disordered ABO3 perovskite structure. Microstructure-property relations revealed that the chemical…
ABO3 perovskite multiferroic La0.5Bi0.5Mn0.5Fe0.5O3.09 where the B-site cations is responsible for the magnetic properties and the A-site cation with lone pair electron is responsible for the ferroelectric properties was synthesized at…
Ferroelectric materials embedded with dielectric inclusions offer a unique platform for exploring novel topological polar textures. Using first-principles-based atomistic simulations, we investigate the polarization behavior of a BaTiO$_3$…
Cu3Nb2O8 is an unusual multiferroic compound that undergoes a series of magnetic ordering at low temperatures. Concurrent development of electric polarization has been reported at TN1 ~25 K corresponding to a non-collinear helicoidal…
The polar metal is a material that hosts both polar distortion and metallicity. Such a material is expected to show exotic magneto-electric phenomena if superconducts. Here, we theoretically explore ferroelectric and superconducting…
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…
Cubic perovskite-structure ABO$_3$ and A$_{1-x}$A$^{\prime}$$_x$BO$_3$-type oxides have been investigated extensively while their hexagonal-structure versions have received minimal attention, even though they are multiferroic and can form…
Ferroelectricity-the switchable intrinsic electric polarization-has not yet been attained in a metal experimentally and is in fact generally deemed irreconcilable with free carriers, although polar metal has been achieved recently.…
Multiferroics where at least two primary ferroic orders are present and coupled in a single system constitute an important class of materials. They attracted special consideration as they present both intriguing fundamental physics problems…
Combining ferroelectricity with other properties such as visible light absorption or long-range magnetic order requires the discovery of new families of ferroelectric materials. Here, through the analysis of a high-throughput database of…
The emergence of altermagnets establishes a new paradigm for multiferroics. Unlike conventional multiferroics relying on direct magnetoelectric coupling, multiferroic altermagnets host a crystal-symmetry-mediated magnetoelectric interaction…
Double perovskite Bi$_2$FeCrO$_6$, related with BiFeO$_3$, is very interesting because strong ferroelectricity and high magnetic Curie temperature beyond room temperature are observed in it. However, existing density-functional-theory (DFT)…
An extensive theoretical investigation of the nonpolar (10$\bar{1}$0) and (11$\bar{2}$0) surfaces as well as the polar zinc terminated (0001)--Zn and oxygen terminated (000$\bar{1}$)--O surfaces of ZnO is presented. Particular attention is…