相关论文: Surface Effects in Ferroelectrics: Periodic Slab C…

We have used density functional theory calculations based on the projector augmented wave method to investigate the electronic structure of Au-incorporated anatase TiO$_2$(001) surface. Due to the coordination with several level oxygens, Au…

The effect of epitaxial strain on the phonon spectra, crystal structure, spontaneous polarization, dielectric, piezoelectric, and elastic properties of (001)-oriented ferroelectric (BaTiO$_3$)$_m$/(SrTiO$_3$)$_n$ superlattices ($m = n =…

The layered structure of the iron based superconductors gives rise to a more or less pronounced two-dimensionality of their electronic structure, most pronounced in LaOFeAs. A consequence are distinct surface states to be expected to…

Very recently, as an important step in the development of layered Fe-free pnictide-oxide superconductors, the new phase BaTi2Bi2O was discovered which has the highest TC (about 4.6 K) among all related non-doped systems. In this Letter, we…

The topographic and electronic structure of cleaved SrTiO3(001) surfaces were studied, employing samples that either had or had not been coated with Ti on their outer surfaces prior to fracture. In both cases, SrO- and TiO2-terminated…

We carry out first-principles calculations for CaTiO$_3$/BaTiO$_3$ superlattices with epitaxial strain corresponding to growth on a SrTiO$_3$ substrate, and consider octahedral rotations as well as ferroelectric distortions. The…

The ferroelectric trends of rutile (TiO$_2$) in bulk and at the (110) surface are investigated by means of ab initio density functional theory. We discuss the underlying mechanism of the incipient ferroelectric behavior of rutile in terms…

An unexplored physical mechanism which produces a magnetoelectric effect in ferroelectric/ferromagnetic multilayers is studied based on first-principles calculations. Its origin is a change in bonding at the ferroelectric/ferromagnet…

We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…

First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…

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…

Structural and optoelectronic properties of BaThO3 cubic perovskite are calculated using all electrons full potential linearized augmented plane wave (FP-LAPW) method. Wide and direct band gap, 5.7 eV, of the compound predicts that it can…

We report a first-principles study of (BaTiO${_3}$)$_m$/(BaO)$_n$ superlattices for a wide range of periodicities $m/n$. We show that such a system develops a polar zone-center instability for sufficiently large \textit{m}/\textit{n} ratio,…

We report on growth and ferroelectric (FE) properties of superlattices (SLs) composed of the FE BaTiO3 and the paraelectric (PE) CaTiO3. Previous theories have predicted that the polarization in (BaTiO3)n/(CaTiO3)n SLs increases as the…

By means of ab initio calculations within the density functional theory (DFT) electronic and magnetic properties of BaTiO3/LaMnO3 interface were investigated. An impact of ferroelectric overlayer thickness onto the interface properties was…

We investigate the electronic structure of BaIrO3, an interesting compound exhibiting charge density wave transition in its insulating phase and ferromagnetic transition at the same temperature, using full potential linearized augmented…

Topological insulators (TIs) constitute a new class of materials with unique properties resulting from the relativistic-like character and topological protection of their surface states. Theory predicts these to exhibit a rich variety of…

The structural and electronic properties of $A$TiO$_3$ ($A$=Ca, Sr, Ba) have been investigated under strain-free situation and with realistic constraints using first-principles calculations. We endeavored to find out the interplay between…

Surfaces and interfaces of ferroelectric oxides exhibit enhanced functionality, and therefore serve as a platform for novel nano and quantum technologies. Experimental and theoretical challenges associated with examining the subtle…

A fundamental understanding of the interplay between lattice structure, polarization and electrons is pivotal to the optical control of ferroelectrics. The interaction between light and matter enables the remote and wireless control of the…