Related papers: Structural Stability of Vacancy-ordered Yb2.75C60
Recent advances in tools for crystal structure analysis enabled us to describe a new phenomenon in structural chemistry, which, to this day, has remained hidden. Here we describe a crystal structure with an incommensurate compositional…
The high-pressure properties of fluorine and chlorine are not yet well understood because both are highly reactive and volatile elements, which has made conducting diamond anvil cell and x-ray diffraction experiments a challenge. Here we…
In this Letter we interpret the Y(4260), a state recently discovered by the BaBar Collaboration that has a mass within the range of conventional charmonium states, as having a molecular-state structure. In our scheme this molecular-like…
The impact of ordered vacancies on the dynamic stability of perovskites is investigated under the $\textit{ab initio}$ framework with a focus on cubic BaFeO$_{3}$ ($Pm\bar{3}m$) and vacancy-ordered monoclinic BaFeO$_{2.67}$ ($P2_{1}/m$).…
In this work the linear elastic properties of materials containing spherical voids are calculated and compared using finite element simulations. The focus is on homogeneous solid materials with spherical, empty voids of equal size. The…
We studied theoretically the optical properties of C$_{60}$ fullerene microcrystals as a function of hydrostatic pressure with first-principles many-body theories. Calculations of the electronic properties were done in the GW approximation.…
Using a carefully justified development of Debye-Huckel theory for highly asymmetric electrolytes, one finds that a region of expanded phase instability, or miscibility gap, can appear for charge-stabilised colloidal suspensions at high…
A series of endofullerenes Ag@C60 with different symmetry are calculated at ab initio level. The lowest energy structure is completely asymmetrical one (C1), in which the endo-atom has noticeably off-centre position. The symmetrical…
The pi electrons of isolated fullerene anions C60^{n-} (n betwen 1 and 6) are a quite unique finite system of electrons with an attractive interaction due to exchange of intramolecular phonons. This interaction may overwhelm Hund's rule and…
Defect engineering has arisen as a promising approach to tune and optimise the adsorptive performance of metal-organic frameworks. However, the balance between enhanced adsorption and structural stability remains an open question. Here both…
A light-weight "inflatable" tensioned-membrane-structure vacuum container is proposed and its stability is analyzed. The proposed structure consists of a pressurized lobed cylindrical "wall" surrounding a central evacuated space. Stability…
Nematic superconductors possess unconventional superconducting order parameters that spontaneously break rotational symmetry of the underlying crystal. In this work we propose a mechanism for nematic superconductivity stabilized by strong…
We studied the electronic structure of the heavy fermion compound Yb(Ru$_{1-x}$Rh$_{x}$)$_2$Ge$_2$ with $x=0$ and nominally $x=0.125$ using ARPES and LDA calculations. We find a valence band structure of Yb corresponding to a non-integer…
Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…
We present the first ab initio study of the geometry, electronic structure, charged states, bonding and vibrational modes of the recently synthesized fullerene-like As@Ni12@As20 cluster which has icosahedral point symmetry [Science, 300,…
In this work, we use density functional theory (DFT) to investigate the structural and electronic properties of B$_7$Y$_2$ clusters -- boron frameworks doped with two yttrium atoms. Our results show that the most stable configuration adopts…
Ordering of the tetrahedral site vacancies in two crystals of refined compositions K0.93(1)Fe1.52(1)Se2 and K0.862(3)Fe1.563(4)Se2 produces a fivefold expansion of the parent ThCr2Si2 unit cell in the ab plane which can accommodate 20%…
Two novel three-dimensional (3D) crystal structures of carbon (C) and germanium carbide (GeC2) were predicted using first-principles density-functional theory (DFT) calculations. These newly discovered 3D carbon allotrope and GeC2 are in…
Despite the interest in MXenes in the last decade, all of the MXenes reported have a random mixture of surface terminations (-O, -OH, -F). In addition, restacked films have turbostratic disorder and often contain ions, solvent, and other…
The simple alkali metal Na, that crystallizes in a body-centred cubic structure at ambient pressure, exhibits a wealth of complex phases at extreme conditions as found by experimental studies. The analysis of the mechanism of stabilization…