相关论文: Local Structure and Macroscopic Properties in PMN-…

This study investigates the photocatalytic nitrogen fixation on a cation-doped surface (Bi$_{x}$M$_{y}$)$_2$MoO$_6$ where (M = Fe, La, Yb) in both the orthorhombic and monoclinic configurations using a density functional theory (DFT)…

We study the connection between heat transport properties of systems coupled to different thermal baths in two separate regions and their underlying nonequilibrium dynamics. We consider classical systems of interacting particles that may…

In recent yerars, Bismuth sodium titanate (BNT) and BNT-based piezoelectric materials have proved potential for lead-free piezoelectric technologies. Such materials' complicated phase structure is crucial to their thermo-electromechanical…

We have carried out powder x-ray diffraction and dielectric studies on the lead free solid solution (1-x)SrTiO3-xBi(Zn1/2Ti1/2)O3 ((1-x)ST-xBZT) with x=0.05, 0.10, 0.15, 0.20, 0.30 and 0.50 to explore the ferroelectric and piezoelectric…

Most theoretical studies of nanoscale transport in molecular junctions rely on the combination of the Landauer formalism with Kohn-Sham density functional theory (DFT) using standard local and semilocal functionals to approximate exchange…

A single crystal of lead-zirconate-titanate (PZT), composition Pb(Zr0.80Ti0.20)O3, was studied by polarized-Raman scattering as a function of temperature. Raman spectra reveal that the local structure deviates from the average structure in…

We report a combined experimental and theoretical investigation of the layered antimonide PrMnSbO which is isostructural to the parent phase of the iron pnictide superconductors. We find linear resistivity near room temperature and Fermi…

We use a combination of dynamical mean-field model calculations and LDA+U material specific calculations to investigate the low temperature phase transition in the compounds from the (Pr$_{1-y}$R$_y$)$_x$Ca$_{1-x}$CoO$_3$ (R=Nd, Sm, Eu, Gd,…

Pulsed neutron diffraction investigations have been performed in the ferroelectric PZT system, Pb(Zr1-xTix)O3, doped with 1%wt. of Nb2O5, as a function of both temperature and composition. The study has been made in a wide range of…

The core structure of dislocations is critical to their mobility, cross slip, and other plastic behaviors. Atomistic simulation of the core structure is limited by the size of first-principles density functional theory (DFT) calculation and…

Organic molecular ferroelectrics, including organic proton-transfer ferroelectrics and antiferroelectrics, are potentially attractive in organic electronics and have significant chemical tunability. Among these, acid-base proton transfer…

Relaxor ferroelectric perovskites are highly polarizable and can exhibit giant coupling between elastic strain and an applied electric field. Here, we report an in situ extended X-ray absorption fine structure (EXAFS) study of a…

We report first principles calculations of the structural, electronic, elastic and vibrational properties of the semiconducting orthorhombic ZnSb compound. We study also the intrinsic point defects in order to eventually improve the…

Diffusion of atoms in solids is one of the most fundamental kinetic processes that ultimately governs many materials properties. Here, we report on a combined first-principles and kinetic Monte Carlo study of macroscopic diffusion…

We study the coupled particle and energy transport in a prototype model of interacting one-dimensional system: the disordered hard-point gas, for which numerical data suggest that the thermoelectric figure of merit ZT diverges with the…

The analysis of the structure, chemical stability, electronic and ferroelectric properties of the interfaces between Pt(001) and PbZrTiO$_3$(001) (PZT) have been performed with $ab$ $initio$ methods. We show that the chemical environment…

The dynamical behavior of field-induced ferroelectric phase transitions in compositions of PbMg1/3Nb2/3O3(1-x)-PbTiO3(x) (PMN-PT) near the morphotropic phase boundary (MPB) was investigated using several electric-field application…

In this work we use density functional theory (DFT) to investigate the influence of semi-local exchange and correlation effects on the electronic and optical properties of zinc oxide. We find that the inclusion of such effects using the…

Two-dimensional layered materials have attracted tremendous attentions due to their extraordinary physical and chemical properties. Using first-principles calculations and Boltzmann transport theory, we give an accurate prediction of the…

Organic thermoelectric (TE) materials create a brand new perspective to search for high-efficiency TE materials, due to their small thermal conductivity. The overlap of pz orbitals, commonly existing in organic {\pi}-stacking…