Related papers: Zirconia and hafnia polymorphs -- ground state str…
Zirconium alloys are widely used in the nuclear industry because of their high strength, good corrosion resistance and low neutron absorption cross-section. However, zirconium has strong affinity for hydrogen which leads to hydrogen…
Cubic yttria-stabilized zirconia is widely used in industrial electrochemical devices. While its fast oxygen ion diffusion is well understood, why cation diffusion is much slower-its activation energy (~5 eV) is 10 times that of anion…
Octahedral Fe$^{2+}$ molecules are particularly interesting as they often exhibit a spin-crossover transition. In spite of the many efforts aimed at assessing the performances of density functional theory for such systems, an…
KZnBi was discovered recently as a new three-dimensional Dirac semimetal with a pair of bulk Dirac fermions in contrast to the $\mathbb{Z}_2$ trivial insulator reported earlier. In order to address this discrepancy, we have performed…
A new method for direct evaluation of both crystalline structure, bulk modulus B_0, and bulk-modulus pressure derivative B'_0 of solid materials with complex crystal structures is presented. The explicit and exact results presented here…
Diffusion of interstitial alloying elements like H, O, C, and N in metals and their continuous relocation and interactions with their microstructures have crucial influences on metals properties. However, besides limitations in experimental…
Three dimensional difference pair distribution functions from X-ray and neutron diffraction experiments are reported for yttria stabilized zirconia (Zr$_{0.82}$Y$_{0.18}$O$_{1.91}$). We use a quantitative analysis of the signatures in the…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Co doped ZnO nanowires. We find that in the absence of passivation on the nanowire…
Structural and magnetic properties have been studied for polycrystalline Zn_{1-x}TM_xO, where TM (transition metal ions) = Mn, Fe, and Co. No bulk ferromagnetism was observed for single-phase materials, contrary to the existing theories.…
Plutonium dioxide is of high technological importance in nuclear fuel cycle and is particularly crucial in long-term storage of Pu-based radioactive waste. Using first-principles density-functional theory, in this paper we systematically…
A workflow is presented for performing pair distribution function (PDF) analysis of defected materials using structures generated from atomistic simulations. A large collection of structures, which differ in the types and concentrations of…
The structure of cylindrical double layers is studied using a modified Poisson Boltzmann theory and the density functional approach. In the model double layer, the electrode is a cylindrical polyion that is infinitely long, impenetrable,…
Fluorite structure ferroelectrics, especially hafnium oxide, are widely investigated for their application in non-volatile memories, sensors, actuators, RF devices and energy harvesters. Due to the metastable nature of the ferroelectric…
In hafnia-based thin-film ferroelectric devices, chemical phenomena during growth and processing such as oxygen vacancy formation and interfacial reactions appear to strongly affect device performance. However, the nanoscale structure,…
Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite structure) and sixfold (rocksalt structure) coordination of…
Hafnia ferroelectrics combine technological promise and unprecedented behaviors. Their peculiarity stems from the many active extrinsic mechanisms that contribute to their properties and from a continuously growing number of novel intrinsic…
We consider interacting Fermi systems close to the unitary regime and compute the corrections to the energy density that are due to a large scattering length and a small effective range. Our approach exploits the universality of the density…
Ferroelectric fluorite dioxides like hafnium (HfO2)-based materials are considered to be one of the most potential candidates for nowadays large-scale integrated-circuits (ICs). While zirconia (ZrO2)-based fluorites materials, which has the…
We investigate interfacial properties between two highly incompatible polymers of different stiffness. The extensive Monte Carlo simulations of the binary polymer melt yield detailed interfacial profiles and the interfacial tension via an…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…