相关论文: Coexistence of polar displacements and conduction …

Hydrostatic pressure and oxygen vacancies usually have deleterious effects on ferroelectric materials because both tend to reduce their polarization. In this work we use first-principles calculations to study an important class of…

Ferroelectricity has been believed unable to coexist with metallicity since the free carriers can screen the internal coulomb interactions of dipoles. Very recently, one kind of materials called as ferroelectric metal was reexamined. Here,…

The recent observation of a ferroelectric-like structural transition in metallic LiOsO$_3$ has generated a flurry of interest in the properties of polar metals. Such materials are thought to be rare because free electrons screen out the…

The coexistence of electric dipoles and itinerant electrons in a solid was postulated decades ago, before being experimentally established in several 'polar metals' during the last decade. Here, we report a concentration-driven…

We use first-principles methods to study doped strong ferroelectrics (taking BaTiO$_3$ as a prototype). Here we find a strong coupling between itinerant electrons and soft polar phonons in doped BaTiO$_3$, contrary to Anderson/Blount's…

Since conduction electrons of a metal screen effectively the local electric dipole moments, it was widely believed that the ferroelectric-like distortion cannot occur in metals. Recently, metallic LiOsO3, was discovered to be the first…

Doped SrTiO3 becomes a metal at extremely low doping concentrations n and is even superconducting with the superconducting transition temperature adopting a dome-like shape with the carrier concentration. It is shown here within the…

The fate of electric dipoles inside a Fermi sea is an old issue, yet poorly-explored. Sr$_{1-x}$Ca$_x$TiO$_{3}$ hosts a robust but dilute ferroelectricity in a narrow ($0.002<x<0.02$) window of substitution. This insulator becomes metallic…

Inspired by the recent discovery of a new polar metal LiReO$_3$ by K. Murayama, \textit{et al}, we calculate the temperature($T$)-dependent crystal structures of Li$B$O3 with $B$ = Ta, W, Re, Os, using the self-consistent phonon (SCPH)…

We explore the effect of charge carrier doping on ferroelectricity using density functional calculations and phenomenological modeling. By considering a prototypical ferroelectric material, BaTiO3, we demonstrate that ferroelectric…

We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…

Bulk LiOsO3 was experimentally identified as a "ferroelectric" metal where polar distortions coexist with metallicity [Shi et al., Nature Materials 12, 1024 (2013)]. It is generally believed that polar displacements in a "ferroelectric"…

The ferroelectric to paraelectric phase transition in LiTaO$_3$ and in pure as well as Mg doped LiNbO$_3$ is investigated theoretically by atomistic calculations in the framework of the density functional theory, as well as experimentally…

Transparent electronic materials are increasingly in demand for a variety of optoelectronic applications. BaSnO3 is a semiconducting oxide with a large band gap of more than 3.1 eV. Recently, we discovered that La doped BaSnO3 exhibits…

First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…

Free electrons can screen out long-range Coulomb interaction and destroy the polar distortion in some ferroelectric materials, whereas the coexistence of polar distortion and metallicity were found in several non-central-symmetric metals…

We report on a study of charge transport in EuTiO$_{3-\delta}$ single crystals with carrier density tuned across several orders of magnitude. Comparing this system with other quasi-cubic perovskites, in particular strontium titanate, we…

BaBiO$_3$ is a charged ordered Peierls-like perovskite well known for its superconducting properties upon K or Pb doping. We present a study on the transport and electronic properties of BaBiO$_3$ perovskite with strong Bi-deficiency. We…

Two different ferroelectric materials, Sr$_{0.95}$Ba$_{0.05}$TiO$_3$ and Sr$_{0.985}$Ca$_{0.015}$TiO$_3$, can be turned into polar metals with broken centrosymmetry via electron doping. Systematic substitution of Nb$^{5+}$ for Ti$^{4+}$ has…

Polar discontinuities occurring at interfaces between two different materials constitute both a challenge and an opportunity in the study and application of a variety of devices. In order to cure the large electric field occurring in such…