Related papers: Interplay between Ferroelectricity and Metallicity…
We design a multiferroic metal that combines seemingly incompatible ferromagnetism, ferroelectricity, and metallicity by hole doping a two-dimensional (2D) ferroelectric with high density of states near the Fermi level. The strong…
Electric-field control of spin-dependent properties has become one of the most attractive phenomena in modern materials research due the promise of new device functionalities. One of the paradigms in this approach is to electrically toggle…
Atom probe tomography has been raising in prominence as a microscopy and microanalysis technique to gain sub-nanoscale information from technologically-relevant materials. However, the analysis of some functional ceramics, particularly…
We performed first principles calculations for epitaxially strained orthorhombic CaTiO$_3$. The computational results reveal the existence of a metastable ferroelectric phase at compressive strain with unexpected in-plane polarization.…
We demonstrate that two phenomena, the kinetic magneto-electric effect and the non-linear Hall effect, are universal to polar metals, as a consequence of their coexisting and contraindicated polarization and metallicity. We show that…
Ferroelectric-like metals are a relatively rare class of materials that have ferroelectric-like distortion and metallic conductivity. LiOsO$_3$ is the first demonstrated and the most investigated ferroelectric-like metal. The presence of…
The (001) surfaces of polar perovskites BaTiO$_3$ and PbTiO$_3$ have been studied from first principles at T=0 K. For both cases of polarization, the most stable TiO-terminated interfaces show intrinsic ferroelectricity. In the topmost…
We study the electrocaloric (EC) effect in bulk BaTiO$_3$ (BTO) using molecular dynamics simulations of a first principles-based effective Hamiltonian, combined with direct measurements of the adiabatic EC temperature change in BTO single…
Using first-principles calculations, we estimated the impact of large applied electric E fields on the structural, dielectric, and ferroelectric properties of typical ferroelectrics. At large fields, the structural parameters change…
Iron-substitution in hexagonal YMnO3 causes isostructural intra-lattice changes exceeding those of the lattice cell, contrary to the effects of non-magnetic B-site dopants. Magnetization M(T) evidence antiferromagnetic (AFM) ordering of the…
We present a systematic investigation of the effect of H, B, C, and N interstitials on the electronic, lattice and magnetic properties of La(Fe,Si)$_{13}$ using density functional theory. The parent LaSiFe$_{12}$ alloy has a shallow,…
By means of first-principles simulations, we unambiguously show that improper ferroelectricity in magnetite in the low-temperature insulating phase is driven by charge-ordering. An accurate comparison between monoclinic ferroelectric Cc and…
Two-dimensional (2D) multiferroics attract intensive investigations because of underlying science and their potential applications. Although many 2D systems have been observed/predicted to be ferroelectric or ferromagnetic, 2D materials…
We use ab initio density functional calculations to study the effect of electron and hole doping on the equilibrium geometry and electronic structure of C, Si, and S monatomic wires. Independent of doping, all these nanowires are found to…
Could electrons stabilize ferroelectric polarization in unpolarized system? Basically, electron doping was thought to be contrary to polarization due to the well-known picture that the screening effect on Coulomb interaction diminishes…
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…
We have developed first-principles models, based on a general parametrization of the full potential-energy surface, to investigate the lattice-dynamical properties of perovskite oxides. We discuss the application of our method to prototypic…
While nature provides a plethora of perovskite materials, only a few exhibits large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the non-polar CaTiO$_3$(CTO)structure, limiting the scope of their…
For decades it has been a well-known fact that among the few ferroelectric compounds in the perovskite family namely BaTiO3, KNbO3, PbTiO3 Na1/2Bi1/2TiO3 the dielectric and piezoelectric properties of BaTiO3 is considerably higher than the…
Short period ferroelectric/ferroelectric BaTiO3 (BTO)/PbTiO3 (PTO) superlattices are studied using density functional theory. Contrary to the trends in paraelectric/ferroelectric superlattices the polarization remains nearly constant for…