相关论文: Defect complexes in Ti-doped sapphire: A first pri…
The mechanism determining the band alignment of the amorphous/crystalline Si heterostructures is addressed with direct atomistic simulations of the interface performed using a hierarchical combination of various computational schemes…
X-ray photoelectron spectroscopy (XPS) and resonant x-ray emission spectroscopy (RXES) measurements of pellet and thin film forms of TiO$_2$ with implanted Fe ions are presented and discussed. The findings indicate that Fe-implantation in a…
The chemical abundance patterns of near-pristine objects provide important constraints on the properties of the first generations of stars in the Universe. We present the chemical abundances of five very metal-poor ([M/H]<-2.5) sub damped…
Hybridization of atomic orbitals is a widely appreciated phenomenon whose impact on the structure and properties of, for example, organic molecules is well-established. Here, we demonstrate that hybridization also dramatically impacts the…
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…
We describe a simple method to determine, from ab initio calculations, the complete orientation-dependence of interfacial free energies in solid-state crystalline systems. We illustrate the method with an application to precipitates in the…
We report here perhaps the first successful synthesis and structural characterization of the n=3 family member of Tin+1AlCn, i. e. Ti4AlC3. X-ray Powder diffraction (XRD) data shows characteristic reflections of from corresponding to…
The phase diagram of the Al-Li system was determined by means of first principles calculations in combination with the cluster expansion formalism and statistical mechanics. The ground state phases were determined from first principles…
The ferroelectric property of BaTiO$_3$ crystal arises from the strong Pseudo Jahn-Teller (PJT) interactions between the non-degenerate ground electronic state, $^1A_{1g}$ and the degenerate $^1T_{1u}$ symmetry states through the nuclear…
Developing an accurate simulation method for the electrochemical stability of solids, as well as understanding the physics related with its accuracy, is critically important for improving the performance of compounds and predicting the…
The theoretically observable limit of electron density distribution by single-crystal X-ray diffraction is discussed. When F_{orb} and {\delta}F are defined as, respectively, the partial structure factor for an orbital and the deviation of…
We employ \textit{ab initio} calculations to investigate energetics of point defects in metastable rocksalt cubic Ta-N and Mo-N. Our results reveal a strong tendency to off-stoichiometry, i.e. defected structures are predicted to be more…
Nucleation and growth of Ti$_3$Al \textalpha{}$_2$ ordered domains in \textalpha{}-Ti--Al--X alloys were characterised using a combination of transmission electron microscopy, atom probe tomography and small angle X-ray scattering. Model…
Diamond single crystals showing Infra-red features of pressurized CO2-I phase were studied using Transmission Electron Microscopy (TEM) and tomography. Numerous O-containing precipitates with sizes up to 45 nm are observed. The absolute…
The LMTO method based on the density-functional theory and the semi-empirical INDO method based on the Hartree--Fock formalism are used for the supercell study of the F centers in cubic and orthorhombic ferroelectric KNbO3 crystals. Two…
The deposition of Al film onto the (111) surface of a p-Si crystal was shown to induce a deformation in the near-surface layer of the latter. Provided that the crystal strain is elastic and uniaxial, the gettering of defects in the…
We study the electron transport in a magnetically doped three dimensional topological insulator (TI) by taking the effects of impurity-impurity exchange interactions into account. The interactions between magnetic impurities give rise to…
Using the evolutionary algorithm USPEX and DFT+U calculations, we predicted a high-symmetry geometric structure of bare Ti8O12 cluster composed of 8 Ti atoms forming a cube, which O atoms are at midpoints of all of its edges, in excellent…
We have studied intrinsic defect complexes in In$_2$O$_3$ using ab initio random structure searching (AIRSS). Our first-principles density-functional-theory calculations predict the thermodynamic stability of several novel defect…
We propose new methodologies for stabilizing all-metal antiaromatic clusters like: Al$_{4}$Li$_{4}$. We demonstrate that these all-metal species can be stabilized by complexation with 3d-transition metals very similar to its organic…