Related papers: Theoretical study of ferroelectric potassium nitra…
We have studied the structural phase transition of multiferroic YMnO$_3$ from first principles. Using group-theoretical analysis and first-principles density functional calculations of the total energy and phonons, we perform a systematic…
Potassium niobate (KNbO3) is a prototypical perovskite ferroelectric with large electro-optic and nonlinear optical responses, high optical damage thresholds and a rich sequence of temperature-driven phase transformations, making it a…
We have proposed the polarization rotation theory to understand the underlying physics of the large piezoelectric effect in ferroelectric crystals by referring to the coherent rotation model in ferromagnetism. When both the electric field…
Lithium nitrate LiNO$_3$ is identified to possess a dielectric constant $\epsilon$' larger than 6x10$^6$ at 1 kHz in powder samples above the critical temperature $T$$_W$ = 306 K. For single crystalline samples, $\epsilon$' can be sustained…
Ferroelectricity in perovskites is known to be suppressed by a moderate hydrostatic pressure. The notion that a polar instability should reappear in a higher pressure regime is well accepted theoretically but experiments have failed so far…
Ferroelectrics are characterized by domain structures as are other ferroics. At the nanoscale though, ferroelectrics may exhibit non-trivial or exotic polarization configurations under proper electrostatic and elastic conditions. These…
Long-range magnetic ordering of the orbital motion of oxygen atoms within NO$_3$$^-$ cations is identified from experimental measurements of the magnetic susceptibility $\chi$($T$) in LiNO$_3$, Ca(NO$_3$)$_2$, K$_{0.5}$Rb$_{0.5}$NO$_3$ and…
Density Functional Theory (DFT) calculations were used to evaluate polarity of group III nitrides, such as aluminum nitride (AlN), gallium nitride (GaN) and indium nitride (InN) providing physically sound quantitative measure of polarity of…
Reorienting polyatomic ions such as NH4+ and NO3- exhibit weak magnetic fields because the ions at the extremities trace out current loops; if the periodic reorientations become long-range ordered (i.e. gearing of neighboring NO3-), then…
The NaNO$_{2}$ nanocomposite ferroelectric material in porous glass was studied by neutron diffraction. For the first time the details of the crystal structure including positions and anisotropic thermal parameters were determined for the…
The k-space polarization structure and its strain response in SrTiO3 with rotational instability are studied using a combination of first-principles density functional calculations, modern theory of polarization, and analytic…
Binary ferroelectric nitrides are promising materials for information technologies and power electronics. However, polarization switching in these materials is highly unusual. From the structural perspective, polarization reversal is…
Deterministic polarization reversal in ferroelectric and multiferroic films is critical for their exploitation in nanoelectronic devices. While ferroelectricity has been studied for nearly a century, major discrepancies in the reported…
Since its original prediction 25 years ago, room-temperature out-of-plane ferroelectricity in compressively strained SrTiO3 remains an ongoing pursuit. In this work, we investigate the structural, electrical and electromechanical properties…
A new perovskite KOsO3 has been stabilized under high-pressure and high temperature conditions. It is cubic at 500 K (Pm-3m) and undergoes subsequent phase transitions to tetragonal at 320 K (P4/mmm) and rhombohedral (R-3m) at 230 K as…
The second and third order nonlinear susceptibilities of the ferroelectric oxides LiNbO$_3$, LiTaO$_3$, and KNbO$_3$ are calculated from first principles. Two distinct methodologies are compared, one approach is based on a perturbative…
We have revisited the magnetic structure of manganese phosphorus trisulfide MnPS3 using neutron diffrac- tion and polarimetry. MnPS3 undergoes a transition toward a collinear antiferromagnetic order at 78 K. The resulting magnetic…
We study the interplay of structural and polar distortions in hexagonal YMnO3 and short-period PbTiO3/SrTiO3 superlattices by means of first-principles calculations at constrained electric displacement field D. We find that in YMnO3 the…
Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic…
Ferroelectricity is observed in orthorhombic $HoMnO_3$ and $YMnO_3$ at the magnetic lock-in transitions into an E-type structure or an incommensurate phase with a temperature independent wave vector, respectively. In $HoMnO_3$ the…