Related papers: The critical role of stereochemically active lone …

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…

We explore the role of proximity-induced odd-frequency pairing in the thermoelectricity of a ferromagnet when coupled to a conventional $s$-wave spin-singlet superconductor through a spin-active interface. By varying both the polarization…

For Sn$_2$P$_2$S$_6$ ferroelectrics the second order phase transitions line is observed until reaching the tricritical point at transition temperature lowering to 250 K by compression. Observed temperature-pressure phase diagram agrees with…

We have constructed the surface phase diagram of the BaTiO$_{3}$(001) surface by employing an evolutionary algorithm for surface structure prediction, where the ferroelectric polarization is included as a degree of freedom. Among over 1000…

The possibility of reconciliation between seemingly mutually exclusive properties in one system can not only lead to theoretical breakthroughs but also potential novel applications. The research on the coexistence of two purportedly…

Orthorhombic GaFeO3 (o-GFO) with the polar Pna21 space group is a prominent ferrite by virtue of its piezoelectricity and ferrimagnetism, coupled with magneto-electric effects. Herein, we unequivocally demonstrate a large ferroelectric…

The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including…

Multiferroic particulate composites $(1-x)$ Ba$_{0.95}$Ca$_{0.05}$Ti$_{0.89}$Sn$_{0.11}$O$_3$-$(x)$CoFe$_2$O$_4$ with ($x$ = 0.1, 0.2, 0.3, 0.4 and 0.5) have been prepared by mechanical mixing of the calcined and milled individual ferroic…

The dipole ordering in Sn(Pb)$_2$P$_2$S(Se)$_6$ materials may be tuned by chemical substitution realizing a ferroelectric quantum phase transition and quantum glassy or relaxor type phenomena on different parts of the phase diagram. The…

Fe doping into BaTiO3, stabilizes the paraelectric hexagonal phase in place of the ferroelectric tetragonal one [P. Pal et al. Phys. Rev. B, 101, 064409 (2020)]. We show that simultaneous doping of Bi along with Fe into BaTiO3 effectively…

Ferroelectric materials underlie key optical technologies in optical communications, integrated optics and quantum computing. Yet, there is a lack of a consistent thermodynamic framework to predict the optical properties of ferroelectrics…

PbTiO$_3$ is a simple but very important ferroelectric oxide that has been extensively studied and widely used in various technological applications. However, most previous studies and applications were based on the bulk material or the…

Using density-functional theory, we demonstrate that the formal layer charges of the metallic samarium nickelate electrode influence the spontaneous ferroelectric polarization of the barium titanate in SmNiO$_3$/BaTiO$_3$ capacitors. We…

SrTiO$_{3}$ is known to be an incipient ferroelectric. It is thought that ferroelectric stability in SrTiO$_{3}$ is suppressed by a delicate competition with quantum fluctuation and antiferrodistortion. The ferroelectric phase can, however,…

Using first principles density functional calculations, we study the electronic structure of the low-dimensional multiferroic compound FeTe2O5Br to investigate the origin of the magnetoelectric (ME) effect and the role of Te ions in this…

We report observation of 90-degree ferroelectric domain structures in transmission electron microscopy (TEM) of epitaxially-grown films of PbTiO3. Using molecular dynamics (MD) simulations based on first-principles effective Hamiltonian of…

The growth and elementary properties of p-type Bi2Se3 single crystals are reported. Based on a hypothesis about the defect chemistry of Bi2Se3, the p-type behavior has been induced through low level substitutions (1 percent or less) of Ca…

The magnetoelectric effect in the system $RAl_3(BO_3)_4$ ($R$ = Tb, Ho, Er, Tm) is investigated between 3 K and room temperature and at magnetic fields up to 70 kOe. We show a systematic increase of the magnetoelectric effect with…

We present a first-principles investigation of ferroelectricity in layered perovskite oxide La2Ti2O7 (LTO), one of the compounds with highest Curie temperature known (1770 K). Our calculations reveal that LTO's ferroelectric transition…

Recently ferroelectricity has been demonstrated in the family of halide perovskites: CsGeX$_3$ (X=Cl, Br, I). We develop a first-principles-based computational approach to probe finite-temperature properties of \cgb. Our computations reveal…