Related papers: Bi2W2O9: a potentially antiferroelectric Aurivilli…
Using first-principles methods, we predict the energy landscape and ferroelectric states of double perovskites of the form AA$'$BB$'$O$_6$ in which the atoms on both the A and B sites are arranged in rock-salt order. While we are not aware…
Layered perovskites are a versatile class of ferroelectrics with their structural anisotropy reflected in unusual electrostatics that give rise to exceptional ferroelectric properties. These materials fall into four main families:…
Structural softness - often characterized by unstable phonon modes and large electromechanical responses - is a hallmark of ferroelectric perovskites like BaTiO3 or Pb(Ti,Zr)O3. Whether HfO2 ferroelectrics present any such structural…
The interplay of strong electronic correlations, sizable octahedral distortions, and pronounced spin-orbit coupling (SOC) makes perovskite oxides promising candidates for realizing altermagnetic phases. We study altermagnetic phases in…
The metastability of the polar phase in HfO2, despite its excellent compatibility with the complementary metal-oxide-semiconductor process, remains a key obstacle for its industrial applications. Traditional stabilization approaches, such…
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 phase stability of the (Bi2)m(Bi2Te3)n natural superlattices has been investigated through the low temperature solid state synthesis of a number of new binary BixTe1-x compositions. Powder X-ray diffraction revealed that an infinitely…
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)…
Natural superlattice structures $\rm{(MnBi_2Te_4)(Bi_2Te_3)}$$_n$ ($n$ = 1, 2,...), in which magnetic $\rm{MnBi_2Te_4}$ layers are separated by nonmagnetic $\rm{Bi_2Te_3}$ layers, hold band topology, magnetism and reduced interlayer…
We have investigated the structure and electronic properties of ferrimagnetic double perovskites, A2FeReO6 (A= Ca, Sr, Ba). The A=Ba phase is cubic (Fm3m) and metallic, while the A=Ca phase is monoclinic (P21/n) and nonmetallic. 57Fe…
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…
We report evidence that the experimentally found antiferromagnetic structure as well as the semiconducting ground state of BaMn$_2$As$_2$ are caused by optimally-localized Wannier states of special symmetry existing at the Fermi level of…
Very recently a new family of layered materials, containing BiS2 planes was discovered to be superconducting at temperatures up to Tc=10 K, raising questions about the mechanism of superconductivity in these systems. Here, we present…
For the ferroelectric perovskite compounds BaTiO3 and PbTiO3, we have studied the effects of external electric fields on the structural properties of the (001) surfaces. The field-induced changes in the surface interlayer spacings and…
Perovskite manganites with small A-site ions, as the first and canonical branch of type-II multiferroics, are ideal systems to exhibit magnetism-induced ferroelectricity. Despite their established magnetoelectric phase diagrams under low…
There are two silver perovskite oxides: AgNbO3 and AgTaO3. AgNbO3 has a noncentrosymmetric group of Pmc21 at room temperature with a ferri-electric ordering of polarization. Such a ferri-electric state with small polarization can be changed…
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simulations show a direct transition from the low-temperature…
The synthesis and physical properties of the double perovskite (DP) compound Ba2CdReO6 with the 5d1 electronic configuration are reported. Three successive phases originating from a spin-orbit-entangled Jeff = 3/2 state, confirmed by the…
Li2SrNb2O7 (LSNO) crystallizes in a structure closely related to n = 2 Ruddlesden-Popper-type compounds, which is gen-erally formed by intergrowth of 2-dimensional perovskite-type blocks and rocksalt-type layers. The present study…
Micro-Raman spectroscopy and X-ray diffraction have been used to explore the lattice dynamics of Nb-substituted SrBi2(Ta1-xNbx)2O9 (SBTN) crystalline thin films annealed at low temperature, 700oC. It turned out that SrBi2(Ta1-xNbx)2O9 films…