相关论文: Structure and Born effective charge determination …

Aurivillius ferroelectric $Bi_2WO_6$ (BWO) encompasses a broad range of functionalities, including robust fatigue-free ferroelectricity, high photocatalytic activity, and ionic conductivity. Despite these promising characteristics, an…

We investigate the effect of basal-plane stacking faults on the structural, electronic, and polarization properties of wurtzite GaN and ZnO. This theoretical study is performed within density-functional theory (DFT) using periodic hexagonal…

We use density functional theory based first-principles methods to study the magnetism in a 2D hexagonal BN sheet induced by the different concentrations of oxygen and silicon atoms substituting for nitrogen (O$_\mathrm{N}$) and boron…

Density Functional Theory (DFT) calculations were used to evaluate polarity of group III nitrides, such as aluminum nitride (AlN), gallium nitride (GaN) and indium nitride (InN) providing physically sound quantitative measure of polarity of…

Simulation and experimental studies have demonstrated non-equilibrium ordering in driven colloidal suspensions: with increasing driving force, a uniform colloidal mixture transforms into a locally demixed state characterized by the lane…

The full potential linearized augmented plane wave (FLAPW) method was used to study the crystal structure and electronic structure properties of PbFe0.5Nb0.5O3 (PFN). The optimized crystal structure, density of states, band structure and…

The observation of ferroelectric, ferromagnetic and ferroelastic phases in thin films of binary oxides attract the broad interest of scientists and engineers. However, the theoretical consideration of observed behaviour physical nature was…

HfO$_{2}$-based ferroelectric thin films are promising for their application in ferroelectric devices. Predicting the ultimate magnitude of polarization and understanding its switching mechanism are critical to realize the optimal…

Using density-functional theory with ultrasoft pseudopotentials, we previously investigated the structural and electronic properties of the low-pressure (cubic, tetragonal, and monoclinic) phases of ZrO2 and HfO2, in order to elucidate…

This study leverages density function theory (DFT) accompanied with Boltzmann transport equation approaches to investigate the electronic mobility as a function of inorganic substitution and functionalization in a thermally stable UiO-66…

The charge-carrier transport properties of ultrathin metallic films are analysed with ab-initio methods using the density functional theory (DFT) on free-standing single crystalline slabs in the thickness range between 1 and 8 monolayers…

Ferroelectricity is commonly understood in terms of dynamical charges, which represent the dipole moments generated by atomic displacements or the forces induced by electric fields. In ferroelectrics with a high degree of symmetry, the…

Using density functional theory calculations, the ground state structure of BaFeO$_3$ (BFO) is investigated with local spin density approximation (LSDA). Cubic, tetragonal, orthorhombic, and rhombohedral types BFO are considered to…

The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on…

We derive a factorization formula for coherent and incoherent $ep$ diffraction using the soft collinear effective theory, utilizing multiple power expansion parameters to handle different kinematic regions. This goes beyond the known…

While $Hf_{0.5}Zr_{0.5}O_2$ (HZO) thin films hold significant promise for modern nanoelectronic devices, a comprehensive understanding of the interplay between their polycrystalline structure and electrical properties remains elusive. Here,…

Recent studies highlight the scientific importance and broad application prospects of two-dimensional (2D) sliding ferroelectrics, which prevalently exhibit vertical polarization with suitable stackings. It is crucial to understand the…

We report two series of structures representing two types of $180^\circ$ ferroelectric domain walls in $\mathrm{HfO_2}$ and $\mathrm{ZrO_2}$. We model the domain structures with different width by density functional theory calculations. The…

Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…

The effective pair potentials between different kinds of dendrimers in solution can be well approximated by appropriate Gaussian functions. We find that in binary dendrimer mixtures the range and strength of the effective interactions…