相关论文: Local Structure and Macroscopic Properties in PMN-…
The dissociative adsorption of methane on variously oxidized Pd, Pt and Pd-Pt surfaces is investigated using density-functional theory, as a step towards understanding the combustion of methane on these materials. For Pd-Pt alloys, models…
This study investigates the formation of zinc oxide (ZnO) nanoparticles, a material of significant technological interest with complex structural properties, through atom-by-atom deposition modeling a process common in bottom-up synthesis.…
We propose a simple phenomenological picture to explain the unusual dielectric properties of the proto-typical ferroelectric relaxor lead magnesium niobate-titanate (PMN-PT). Our model assumes a specific, slowly changing, displacement…
We present a first-principles study of the relationship between stress, temperature and electronic properties in piezoelectric ZnO. Our method is a plane wave pseudopotential implementation of density functional theory and density…
PDZ domains are typical examples of binding motifs mediating the formation of protein-protein assemblies in many different cells. A quantitative characterization of the mechanisms intertwining structure, chemistry and dynamics with the PDZ…
In this study, we investigate effects of boron substitution on the structural and electronic properties of small tungsten clusters using density functional theory (DFT). We construct a series of tungsten boride clusters by replacing…
The role of layer disorder is important in establishing the topological phases of MoTe${_2}$. A rich tapestry of atomic ordering influences the structural phase transitions (SPTs), but there is little understanding of the mechanistic…
Topological properties of a periodic condensed matter system are global features of its Brillouin zone (BZ). In contrast, the validity of effective low energy theories is usually limited to the vicinity of a high symmetry point in the BZ.…
We report first principles density functional studies using plane wave basis sets and pseudopotentials and all electron linear augmented plane wave (LAPW) of the relative stability of various ferroelectric and antiferroelectric supercells…
We present a first-principles analysis of the wurtzite pseudo-ternary (Al,Sc,B)N to elucidate the structural origin of a decoupling between stiffness $C_{33}$ and piezoelectric response $e_{33}$ upon boron incorporation, using DFT-relaxed…
The polar behavior of double perovskite (Bi,Pb)ZnNbO$_6$ and (Bi,Sr)ZnNbO$_6$ was investigated using first principles density functional calculations within the local density approximation. These materials have both $A$-site size disorder…
This work is concerned with the stationary Poisson--Nernst--Planck equation with a large parameter which describes a huge number of ions occupying an electrolytic region. Firstly, we focus on the model with a single specie of positive…
We study the thermodynamic stability at low temperatures of a series of alkali metal/zinc double-cation borohydrides, including LiZn(BH$_4$)$_3$, LiZn$_2$(BH$_4$)$_5$, NaZn(BH$_4$)$_3$, NaZn$_2$(BH$_4$)$_5$, KZn(BH$_4$)$_3$, and…
We study the thermoelectric properties of three-dimensional topological Anderson insulators with line dislocations. We show that at high densities of dislocations the thermoelectric figure of merit ZT can be dominated by one-dimensional…
We report a numerical investigation on the heat transfer through one dimensional arrays of metallic nanoparticles closely spaced in a host material. Our simulations show that the multipolar interactions play a crucial role in the heat…
Dielectric spectroscopy measurements over a broad range of temperature and pressure were carried out on poly(oxybutylene) (POB), a type-A polymer (dielectrically-active normal mode). There are three dynamic processes appearing at lower…
Lead titanate (PbTiO3) is a classical example of a ferroelectric perovskite oxide illustrating a displacive phase transition accompanied by a softening of a symmetry-breaking mode. The underlying assumption justifying the soft-mode theory…
Monte Carlo simulations based on a first-principles-derived Hamiltonian are conducted to study the properties of PZT alloys compositionally modulated along the [100] pseudocubic direction near the morphotropic phase boundary (MPB). It is…
Dielectric capacitors are widely used in pulsed power electronic devices due to their ultrahigh power densities and extremely fast charge/discharge speed. To achieve enhanced energy storage density, both maximum polarization (Pmax) and…
A modified Poisson-Nernst-Planck system in a bounded domain with mixed Dirichlet-Neumann boundary conditions is analyzed. It describes the concentrations of ions immersed in a polar solvent and the correlated electric potential due to the…