相关论文: Ab-initio study of BaTiO3 surfaces

CsPbI3 has been recognized as a promising candidate for optoelectronic device applications. To further improve the efficiency of the devices, it is imperative to better understand the surface properties of CsPbI3, which affect charge…

Using a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a dielectric environment, we present the first detailed study of the impact of a solvent on the surface chemistry of…

We use ab initio pseudopotential total energy calculations with a plane wave basis set to investigate the structural energetics of various phases of polymorphic NbN. Particular attention is given to its recently discovered superconducting…

We present here the results of frequency dependent dielectric, polarization and powder X-ray powder diffraction studies in the 300 to 100K temperature range for Ba_0.55Sr_0.45TiO_3. The dielectric results indicate a succession of three…

We investigate the lattice structure of heterostructures comprising of ferroelectric BaTiO$_3$ (BTO) thin films and BaBiO$_3$ (BBO), the insulating parent-compound of the high Tc superconductor. Motivated by theoretical predictions of…

The effects of lattice relaxation in LaTiO$_3$/SrTiO$_3$ superlattices are investigated using a combination of LDA$+U$ density functional theory, and Hartree-Fock effective Hamiltonian calculations. We find noticeable ($\sim 0.1$--0.2 \AA)…

The normal ferroelectric to paraelectric phase transition in model ferroelectric materials such as BaTiO3 is typically characterized by a sharp, well-defined dielectric constant peak at a specific transition temperature. However, under…

The (111), (110), and (001) surfaces properties of PuO2 are studied by using density-functional theory+U method. The total-energy static calculations determine the relative order of stability for low-index PuO2 surfaces, namely,…

We apply a first-principles-based atomistic model to investigate the BaTi(1-x)Zr(x)O3 phase diagram, focusing on both macroscopic and local structural changes. Our approach, which combines molecular dynamics with machine learning…

An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…

We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (110), and (100) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. Many of these metallic surfaces have technological or catalytic…

We report the phase diagram of (Ba1-xCax)(Zr0.1Ti0.9)O3 solid solution. It is found that substitution of smaller Ca ions for Ba ions can slightly increase the cubic-tetragonal(T) para-ferroelectric phase transition temperature and strongly…

We used x-ray absorption spectroscopy to study the orbital symmetry and the energy band splitting of (111) LaAlO${_3}$/SrTiO${_3}$ and LaAlO${_3}$/EuTiO${_3}$/SrTiO${_3}$ heterostructures, hosting a quasi two-dimensional electron system…

The electronic structure of the cubic and (high pressure) hexagonal phases of Eu2O3 have been investigated by mean of full potential linearized augmented plane wave calculations, within the LDA+U method. For the cubic phase, the comparison…

Combined in-situ x-ray photoemission spectroscopy, scanning tunnelling spectroscopy and angle resolved photoemission spectroscopy of molecular beam epitaxy grown Bi2Te3 on lattice mismatched substrates reveal high quality stoichiometric…

Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric…

Broadband dielectric spectroscopy (BDS) of pure 5OCB and nanocolloids consisting of 5OCB and paraelectric or ferroelectric BaTiO${_3}$ nanoparticles (NPs) was performed on varying pressure or temperature. We found strong impact of NPs on…

The local dynamics of the lead-free relaxor $0.964\mathrm{Na}_{1/2}\mathrm{Bi}_{1/2}\mathrm{TiO}_3-0.036\mathrm{BaTiO}_3$ (NBT-3.6BT) have been investigated by a combination of quasielastic neutron scattering (QENS) and ab initio molecular…

Surfaces of homoepitaxially grown TiO2-terminated SrTiO3(001) were studied in situ with scanning tunneling microscopy and spectroscopy. By controlling the Ti/Sr ratio, two-dimensional domains of highly ordered linear nanostructures,…

Single phase barium titanate-bismuth ferrite ((1-x)BaTi$_3$-(x)BiFe$_3$, BTO-BFO) solid solutions were prepared using citric acid and ethylene glycol assisted sol-gel synthesis method. Depending on the dopant content the samples are…