相关论文: Enhanced Born Charge and Proximity to Ferroelectri…
We present a theoretical study of the structure-property correlation in gallium ferrite, based on the first principles calculations followed by a subsequent comparison with the experiments. Local spin density approximation (LSDA+U) of the…
Charged domain walls and boundaries in ferroelectric materials display distinct phenomena, such as an increased conductivity due to the accumulation of bound charges. Here, we report the electron microscopy observations of atomic-scale…
Large values of Born effective charges are generally considered as reliable indicators of the genuine tendency of an insulator towards ferroelectric instability. However, these quantities can be very much influenced by strong electron…
We combine infrared absorption and Raman scattering spectroscopies to explore the properties of the heavy transition metal dichalcogenide 1T-HfS$_2$. We employ the LO-TO splitting of the $E_u$ vibrational mode along with a reevaluation of…
Heavy-ion collisions at the LHC provide the conditions to investigate regions of quark-gluon plasma that reach higher temperatures and that persist for longer periods of time compared to collisions at the Relativistic Heavy Ion Collider.…
Hybrid organic-inorganic halide perovskites have shown remarkable optoelectronic properties (1-3), believed to originate from correlated motion of charge carriers and the polar lattice forming large polarons (4-7). Few experimental…
Properties of (BaTiO$_3$)$_1$/(BaZrO$_3$)$_n$ ferroelectric superlattices (SLs) with $n = {}$1--7 grown in the [001] direction are calculated from first principles within the density functional theory. It is revealed that the…
The atomic-level control achievable in artificially-structured oxide superlattices provides a unique opportunity to explore interface phases of matter including high-density 2D electron gases. Electronic-structure calculations show that the…
Mobile charges and lattice polarization interact in ferroelectric materials because of the Coulomb interaction between the mobile free charges and the fixed lattice dipoles. We have investigated this mutual screening in KTiOPO4, a…
We present a systematic approach to modeling the electrical and structural properties of charge-mismatched superlattices from first principles. Our strategy is based on bulk calculations of the parent compounds, which we perform as a…
Born effective charge (BEC), a fundamental quantity in lattice dynamics and ferroelectric theory, provides a quantitative measure of linear polarization response to ionic displacements. However, it does not account for higher-order effects,…
Charge carrier localization in extended atomic systems has been described previously as being driven by disorder, point defects or distortions of the ionic lattice. Here we show for the first time by means of first-principles computations…
By studying the balance functions of several hadronic species, one can gain insight into the chem-ical evolution of the Quark \textendash Gluon Plasma and radial flow. In a picture of early hadronisation,pairs of particles and…
Nuclear matter under extreme conditions can be investigated in ultra-relativistic heavy-ion collisions. The measurement of transverse momentum distributions and yields of identified particles is a fundamental step in understanding…
Photonic modes exhibiting a polarization winding akin to a vortex possess an integer topological charge. Lasing with topological charge 1 or 2 can be realized in periodic lattices of up to six-fold rotational symmetry. Higher order charges…
Plasmon polaritons are formed by coupling light with delocalized electrons. The half-light and half-matter nature of plasmon polaritons endows them with unparalleled tunability via a range of parameters, such as dielectric environments and…
Measurements of transverse polarization of Lambda hyperons produced in high energy pp collisions may help to address several open issues about Lambda production and polarization mechanisms, such as the amount of SU(3) breaking, the…
Recent measurements of two-particle correlations in high-multiplicity p-Pb collisions at $\sqrt{s_{NN}} = 5.02$ TeV revealed a long-range structure (large separation in $\Delta\eta$) at the near- ($\Delta\varphi\simeq0$) and away-side…
Using first principles calculations we show that several alkali lead halides potentially present collective ferroelectric polarization. This should occur at least at the nanoscale; it could be detected macroscopically provided it is not…
The Born effective charges of component atoms and phonon spectra of a tetrahedrally coordinated crystalline ice are calculated from the first principles method based on density functional theory within the generalized gradient approximation…