相关论文: Mixed valency and site-preference chemistry for Ce…
Some oxygen defective metal oxides, such as cerium and bismuth oxides, have recently shown exceptional electrostrictive properties that are even superior to the best performing lead-based electrostrictors, e.g. lead-magnesium-niobates…
It has been demonstrated in previous experimental and computational work that doping CeO2 with transition metals is an effective way of tuning its properties. However, each previous study on CeO2 doping has been limited to a single or a few…
A recent experimental study (Phys. Rev. Appl. 9, 024023, 2018) on paramagnetic CeCo$_3$ finds that Magnesium alloying induces a ferromagnetic transition with intrinsic properties large enough for permanent magnet applications. Here we…
ZnO is co-doped with Na+ and Si4+ in the ratio 2:1. The ratio was intentionally chosen so that net valence state of dopant theoretically matches that of host. This is to avoid dependence in the amount of oxygen vacancies/interstitials…
Due to the increasing use of nanometric cerium oxide in applications, concerns about the toxicity of these particles have been raised and have resulted in a large number of investigations. We report here on the interactions between 7 nm…
Finding of unconventional superconductivity (USC) in FeSe in an electronic "normal" state with broken $C_{4v}$ rotational symmetry testifies to the diversity of pairing states in Fe-based superconductors. Moreover, such USC emerges as a…
We use a quantitative convergent beam electron diffraction (CBED) based method to image the valence electron density distribution in Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$. We show a remarkable increase in both the charge quadrupole of the Fe…
Rare-earth compounds RCoSi exhibit unique properties, with distinct structural behaviors depending on whether R is a light, middle or heavy rare-earth element. Among them, CeCoSi undergoes a structural phase transition under high pressure,…
Unusual phases and phase transitions are seen at the magnetic-nonmagnetic boundary in Ce, Eu and Yb-based compounds. EuNi$_2$P$_{2}$ is a very unusual valence fluctuating Eu system, because at low temperatures the Eu valence stays close to…
We demonstrate that in iron-based superconductors, the extended S_{+-} SC state coexists with the d_{x^2-y^2} state under generic conditions. The mixed S_{+-} + d_{x^2-y^2} SC is a natural nematic state in which the tetragonal symmetry C_4…
The electronic properties of Cerium (Ce) and ytterbium (Yb) intermetallic compounds may display a more local or more itinerant character depending on the interplay of the exchange interactions among the $4f$ electrons and the Kondo coupling…
Rare-earth doped barium zirconate (BaZrO$_3$) ceramics are of interest as proton-conducting and luminescent materials. Here, we report a study of dysprosium (Dy) and other relevant point defects in BaZrO$_3$ using hybrid density-functional…
In this study, we considered a large set of materials that are closely related to orthorhombic Fe$_3$C (cementite) with the aim of characterizing trends in their intrinsic magnetic properties and identifying alloys that are optimal for…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
GeTe is a chemically simple IV-VI semiconductor which bears a rich plethora of different physical properties induced by doping and external stimuli. These include, among others, ferromagnetism, ferroelectricity, phase-change memory…
The self-interaction-corrected local-spin-density approximation is used to describe the electronic structure of dioxides, REO$_2$, and sesquioxides, RE$_2$O$_3$, for the rare earths, RE=Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy and Ho. The…
Nanoscale CeO2 (nanoceria) is a prototypical system that presents d0 ferromagnetism. Using a combination of x-ray absorption spectroscopy, x-ray magnetic circular dichroism and modelling, we show that nanostructure, defects and disorder,…
We use a variational approach to gain insight into the strongly correlated d-wave superconducting state of the high Tc cuprates at T=0. We show that strong correlations lead to qualitatively different trends in pairing and phase coherence:…
First order ferromagnetic (FM) to antiferromagnetic (AFM) phase transition in doped-CeFe$_2$ alloys is studied with micro-Hall probe technique. Clear visual evidence of magnetic phase-coexistence on micrometer scales and the evolution of…
Two-dimensional multiferroic materials are highly sought after due to their huge potential for applications in nanoelectronic and spintronic devices. Here, we predict, based on first-principle calculations, a single phase {\it triferroic}…