相关论文: Structural and effective charge determination for …
Using ab initio calculations based on the correlated band theory, we have investigated the quasi-one-dimensional chain system $\beta$-V$_2$O(PO$_4$), showing both charge and spin orderings. Even in the uncorrelated region, the pure…
Using Landau-Ginzburg-Devonshire approach we calculated the equilibrium distributions of electric field, polarization and space charge in the ferroelectric-semiconductor heterostructures containing proper or incipient ferroelectric thin…
We examine the structural properties of free standing II-VI and III-V semiconductors at the monolayer limit within first principle density functional theory calculations. A non-polar buckled structure was found to be favoured over a polar…
We derive first- and second-order piezoelectric coefficients for the zinc-blende III-V semiconductors, {Al,Ga,In}-{N,P,As,Sb}. The results are obtained within the Heyd-Scuseria-Ernzerhof hybrid-functional approach in the framework of…
Ferroelectric materials are interesting candidates for future photovoltaic applications due to their potential to overcome the fundamental limits of conventional single bandgap semiconductor-based solar cells. Although a more efficient…
Polarization selectivity of light-field-induced charge localization was investigated in an organic metal alpha-(BEDT-TTF)2I3 with a triangular lattice. Dependences of transient reflectivity spectra on polarizations of the 7-fs pump and…
A new experimental set-up controlled by computer has been made to measure the pyroelectric charge of ferroelectric materials with a relatively high conductivity at slow rates of temperature variation. It allowed us to obtain the…
Tailoring at will polar textures in ferroelectrics is critical for the development of nanoscale electronics and functional oxide technologies. Freestanding ferroelectric membranes have enabled studies of strain-induced polarization…
We investigate the ferrimagnetism and ferroelectricity of bulk NiFe$_2$O$_4$ with tetragonal $P4_122$ ~symmetry by means of density functional calculations using generalized gradient approximation + Hubbard $U$ approach. Special attention…
The switching polarization of a ferroelectric is a characterization of the current that flows due to changes in polarization when the system is switched between two states. Computation of this change in polarization in crystal systems has…
Two-dimensional (2D) ferroelectric semiconductors present opportunities for integrating ferroelectrics into high-density ultrathin nanoelectronics. Among the few synthesized 2D ferroelectrics, $\alpha$-In$_2$Se$_3$, known for its…
The so-called interlayer-sliding ferroelectricity was recently proposed as an unconventional route to pursuit electric polarity in van der Waals multi-layers, which was already experimentally confirmed in WTe$_2$ bilayer even though it is…
We prospose a novel heterostructure system consisting of compounds with chemical formula A$_2$Mo$_3$O$_8$ (A, B : Zn,Mg,Cd) that can host a two dimensional electron/hole gas (2DEG/2DHG). We study spontaneous polarization and piezoelectric…
Charge-neutral 180$^\circ$ domain walls that separate domains of antiparallel polarization directions are common structural topological defects in ferroelectrics. In normal ferroelectrics, charged 180$^\circ$ domain walls running…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
In present work we calculated the three components of polarization in phenomenological theory framework by consideration of three Euler-Lagrange equations, which include mismatch effect and influence of misfit dislocations, surface tension…
We review existing manifestations and prospects for ferroelectricity in electronically and optically active carbon-based materials. The focus point is the proposal for the electronic ferroelectricity in conjugated polymers from the family…
The structural features of the charge ordering states in LuFe2O4 are characterized by in-situ cooling TEM observations from 300K down to 20K. Two distinctive structural modulations, a major q1= (1/3, 1/3, 2) and a weak q2=q1/10 + (0, 0,…
In this letter we study the electronic structures and optical properties of partially and fully fluorinated graphene by a combination of abinitio G0W0 calculations and large-scale multi-orbital tight-binding simulations. We find that for…
We study from first-principles calculations the ferroelectric structural phase transition of Pb$_5$Ge$_3$O$_{11}$ crystal. The calculations of phonons and Born effective charges of the paraelectric phase allow us to identify a polar…