相关论文: Structural Stability of Vacancy-ordered Yb2.75C60
Vacancy formation energetics fundamentally govern the structural integrity and catalytic behavior of metal surfaces. Contrary to conventional coordination-dependent broken-bond models, we identify an anomalous thermodynamic inversion on…
Ab initio electronic structure calculations show that the recently identified quasi-two-dimensional electride Y$_2$C is a weak itinerant ferromagnet or at least close to a ferromagnetic instability. The ferromagnetism is induced by the…
Recent experimental works reported observation of the {\omega} structure in steel. Here, stability of the {\omega} structure in steel is investigated based on first-principles with special interests in effects of interstitial C atoms. The…
We use first-principles density functional theory-based calculations to investigate structural instabilities in the high symmetry cubic perovskite structure of rare-earth (R $=$ La, Y, Lu) and Bi-based biferroic chromites, focusing on…
A combinatorial approach is employed to investigate the atomic and electronic structures of a metal vacancy in titanium carbide. It turns out that the usual relaxed geometry of the vacancy is just a metastable state representing a local…
In this article, we present our results on bilayers assembled upon strategic placement of Cd$_6$Se$_6$ clusters. These bilayers are studied for their stability and electronic structure with the help of density functional theory and are…
Crystalline materials exhibit an hysteresis behaviour when deformed cyclically. The origins of this tension-compression asymmetry have been fully understood only recently as being caused by an asymmetry in the junction strength and a…
Using first-principles density functional theory calculations, we systematically investigate the structural, electronic and vibrational properties of bulk and potential single-layer structures of perovskite-like CsPb2Br5 crystal. It is…
The properties of crystals consisting of several components can be widely tuned. Often solid solutions are produced, where substitutional or interstitional disorder determines the crystal thermodynamic and mechanical properties. The…
We have carried out an extensive search for the SiC Bucky-diamond structure to confirm not only that a pair of Si and C atoms can form sp2- as well as sp3-type bonds but also that these two types of bonds can co-exist in the same SiC-based…
Dimer C60 solids are monoclinic crystals with molecular longer axis aligned along the c-axis. A simple model based on atom-atom potential used to calculate various bulk, structural and thermodynamic properties of this fullerite, has also…
This work reports the structural instability at T=0 K of the U2Mo compound in the structure C11b under the distortion related to the C66 elastic constant. The electronic properties of U2Mo such density of states (DOS), bands and Fermi…
The complex impedance of a Pr0.67Ca0.33MnO3 crystal has been measured. The frequency dependence is studied for a wide range of temperatures (50K-403K) and is found to be characteristic of relaxation process with a single Debye time…
First-principles calculations within the DFT are employed to investigate the relationship between the electronic structure and the unexpected features of the hexagonal cell parameters of YbAuIn and Yb$_{3}$AuGe$_{2}$In$_{3}$. Calculations…
The interplay between symmetry and topology in magnetic materials makes it possible to engineer exotic phases and technologically useful properties. A key requirement for these pursuits is achieving control over local crystallographic and…
Recent high-pressure x-ray diffraction studies of alkali metals revealed unusual complex structures that follow the body-centered and face-centered cubic structures on compression. The structural sequence of potassium under compression to 1…
A novel fulleride Sm6C60 has been synthesized using high temperature solid state reaction. The Rietveld refinement on high resolution synchrotron X-ray powder diffraction data shows that Sm6C60 is isostructural with body-centered cubic…
The pressure-temperature phase diagram of an intermediate-valence compound YbPd was revealed via simultaneous ac-calorimetry and electrical resistivity measurements. Two successive structural phase transition temperatures, $T_1$ = 125 K and…
We employ first principles total energy and phonon calculations to address the structure and stability of Al$_2$Fe. This structure, which is reported as stable in the assessed Al-Fe phase diagram, is distinguished by an unusually low…
We report extensive measurements on a new compound (Yb0.24Sn0.76)Ru that crystallizes in the cubic CsCl structure. Valence band photoemission and L3 x-ray absorption show no divalent component in the 4f configuration of Yb. Inelastic…