Related papers: Does a pristine, unreconstructed SrTiO$_3$(001) su…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…
SrTiO3 is an incipient ferroelectric that is believed to exhibit a prototype displacive, soft mode ferroelectric transition when subjected to mechanical stress or alloying. We use high-angle annular dark-field imaging in scanning…
Advances in synthesis techniques and materials understanding have given rise to oxide heterostructures with intriguing physical phenomena that cannot be found in their constituents. In these structures, precise control of interface quality,…
Some of (1-x)NaNbO_3-(x)ABO_3 perovskite solid solutions exhibit a dramatic diffusion of the dielectric permittivity epsilon' maximum and relaxor-type behavior when the second component concentration exceeds a threshold value x_0. The…
The surface terminations of 122-type alkaline earth metal iron pnictides AEFe2As2 (AE = Ca, Ba) are investigated with scanning tunneling microscopy/spectroscopy (STM/STS). Cleaving these crystals at a cryogenic temperature yields a large…
Transition-metal oxides with an ABO$_3$ perovskite structure exhibit strongly entangled structural and electronic degrees of freedom and thus, one expects to unveil exotic phases and properties by acting on the lattice through various…
Up to now the crystallographic structure of the magnetoelectric perovskite EuTiO3 was considered to remain cubic down to low temperature. Here we present high resolution synchrotron X-ray powder diffraction data showing the existence of a…
We present a first-principles investigation of ferroelectricity in layered perovskite oxide La2Ti2O7 (LTO), one of the compounds with highest Curie temperature known (1770 K). Our calculations reveal that LTO's ferroelectric transition…
Transition-metal perovskite oxides constitute a series of functional material systems for electronics, catalysis and energy-conversion processes, in which oxygen migration and evolution play a key role. However, the stable metal-oxygen…
The structure and interface characteristics of (LaVO3)6m(SrVO3)m superlattices deposited on (100)-SrTiO3 (STO) substrate were studied using Transmission Electron Microscopy (TEM). Cross-section TEM studies revealed that both LaVO3 (LVO) and…
A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…
First principles linear response calculations are used to investigate the lattice dynamics of what is thought to be the third most abundant phase in the lower mantle, CaSiO_3 perovskite. The commonly assumed cubic structure (Pm3m) is found…
Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…
By the first-principles electronic structure calculations, we find that energetically the most favorable cleaved $A$Fe$_2$As$_2$(001) surface ($A$=Ba, Sr, or Ca) is $A$-terminated with a $(\sqrt{2}\times \sqrt{2})R45^{\circ}$ or $(1\times…
To achieve high quality epitaxial thin films and heterostructures of transition metal oxides with atomically controlled interfaces, one critical requirement is the use of atomically flat single terminated oxide substrates since the atomic…
We present and discuss the results of calculations of surface relaxations and rumplings for the (001) and (011) surfaces of BaTiO3 and PbTiO3, using a hybrid B3PW description of exchange and correlation. On the (001) surfaces, we consider…
The RNiO$_3$ perovskites are known to order antiferromagnetically below a material-dependent N\'eel temperature $T_\text{N}$. We report experimental evidence indicating the existence of a second magnetically-ordered phase in TlNiO$_3$ above…
Oxynitrides with the perovskite structure are promising candidates for photocatalysis under visible light due to their appropriate optical and electronic properties. Recently, layered perovskites have attracted attention for their improved…
Understanding and manipulating properties emerging at a surface or an interface require a thorough knowledge of structure-property relationships. We report a study of a prototype oxide system, La2/3Sr1/3MnO3 grown on SrTiO3(001), by…
Identification of kinetic and thermodynamic factors that control crystal nucleation and growth represents a central challenge in materials synthesis. Here we report that apparently defect-free growth of La$_2$MnNiO$_6$ (LMNO) thin films…