Related papers: Structural Stability of Vacancy-ordered Yb2.75C60

The Fe-vacancy ordering patterns in the superconducting KxFe2-ySe2 and non-superconducting Kx(Fe,Co)2-ySe2 samples have been investigated by electron diffraction and high angle annular dark field scanning transmission electron microscopy.…

Structural defects are important for both solid-state chemistry and physics, as they can have a significant impact on chemical stability and physical properties. Here, we identify a vacancyinduced pseudo-gap formation in antiferromagnetic…

The stability of graphene multivacancy systems is studied using Density Functional Theory (DFT) calculations. This work describes the evolution of the energy of formation per carbon atom for zigzag and armchair complementary figures -i.e.…

The roles of critical valence fluctuations of Ce and Yb are discussed as a key origin of several anomalies observed in Ce- and Yb-based heavy fermion systems. Recent development of the theory has revealed that a magnetic field is an…

C60 fullerides are uniquely flexible molecular materials that exhibit a rich variety of behavior, including superconductivity and magnetism in bulk compounds, novel electronic and orientational phases in thin films, and quantum transport in…

The KC60 and RbC60 polymer phases exhibit contrasting electronic properties while powder diffraction studies have revealed no definite structural difference. We have performed single crystal X-ray diffraction and diffuse scattering studies…

Structural, magnetic and dielectric properties have been studied for Yb$_2$CoMnO$_6$. Nano-crystalline sample of Yb$_2$CoMnO$_6$ synthesized by sol-gel method and structural analysis shows that the sample crystallizes in monoclinic crystal…

We report the first principle theory-based study of stability, electronic structure and optical properties of cluster assembled materials in various 1D, 2D and 3D nanostructures using a cage-like Cd9Te9 cluster as the super-atom. The bulk…

The stability of (C20)N chains with N = 3 - 7 is analyzed by numerical simulation using a tight-binding potential and molecular dynamics. Various channels of losing the cluster-chain structure of the (C20)N complexes are observed, including…

We find an order-disorder transition from crystals to disordered crystals for static packings of frictionless spheres. While the geometric indicators are mostly blind to the transition, disordered crystals already exhibit properties apart…

Due to the lack of long-range order, it remains challenging to characterize the structure of disordered solids and understand the nature of the glass transition. Here we propose a new structural order parameter by taking into account…

Hexagonal La$_2$Ni$_7$ and rhombohedral Y$_2$Ni$_7$ are weak itinerant antiferromagnet (wAFM) and ferromagnet (wFM), respectively. The crystal structure and magnetic properties of $A_2B_7$ intermetallic compounds ($A$ = La, Y, $B$ = Ni)…

Hafnium carbides are studied by a systematic search for possible stable stoichiometric compounds in the Hf-C system at ambient pressure using variable-composition ab initio evolutionary algorithm implemented in the USPEX code. In addition…

Stability and charge states of vacancy in Si$_{29}$ and Si$_{38}$ clusters have been calculated by non-conventional tight-binding method and molecular dynamics. Based on the theoretical calculations, it was shown that the vacancy in pure…

Metallic/intermetalic materials with BCC structures hold an intrinsic instability due to phonon softening along [110] dirrection, causing BCC to lower-symmetry phases transformation when the BCC structures are thermally or mechanically…

We present a study of the crystal structure of the 1-2-3 superconductor [Ca(x)La(1-x)][Ba$(1.75-x)La(0.25+x)]Cu(3)O(y) (``CLBLCO''). Because of the presence of both La and Ba ions in the ``Ba'' layer, the local symmetry of YBa(2)Cu(3)O(y)…

In mixed-valence or heavy-fermion systems, the hybridization between local $f$ orbitals and conduction band states can cause the suppression of long-range magnetic order, which competes with strong spin fluctuations. Ce- and Yb-based…

We perform a systematic first-principles study of phosphorene in the presence of typical monovalent (hydrogen, fluorine) and divalent (oxygen) impurities. The results of our modeling suggest a decomposition of phosphorene into weakly bonded…

Structural, magnetic, electrical transport, and heat capacity data are reported for single crystals of TlFe1.6Se2. This compound crystallizes in a tetragonal structure similar to the ThCr2Si2 structure, but with vacancies in the Fe layer.…

We present the refinement of the crystal structure of charge-ordered LuFe2O4, based on single-crystal x-ray diffraction data. The arrangement of the different Fe-valence states, determined with bond-valence-sum analysis, corresponds to a…