Related papers: First-principles study of configurational disorder…
The comprehensive research of the electronic structure, thermodynamic and electrical transport properties reveals the existence of inhomogeneous superconductivity due to structural disorder in Ca$_3$Rh$_4$Sn$_{13}$ doped with La…
We present the first detailed numerical study in three dimensions of a first-order phase transition that remains first-order in the presence of quenched disorder (specifically, the ferromagnetic/paramagnetic transition of the site-diluted…
We investigate the effect of lattice disorder and local correlation effects in finite and periodic silicene structures caused by carbon doping using first-principles calculations. For both finite and periodic silicene structures, the…
We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects and carbon clusters in the 4H polytype of silicon carbide (4H-SiC) under a carbon-rich condition. We applied a…
Theoretical predictions of pressure-induced phase transformations often become long-standing enigmas because of limitations of contemporary available experimental possibilities. Hitherto the existence of a non-icosahedral boron allotrope…
By merging single-site typical medium theory with density functional theory we introduce a self-consistent framework for electronic structure calculations of materials with substitutional disorder which takes into account Anderson…
Pressure-induced transitions from ordered intermetallic phases to substitutional alloys to semi-ordered phases were studied in a series of bismuth tellurides. Using angle-dispersive x-ray diffraction, the compounds Bi4Te5, BiTe, and Bi2Te…
A powerful approach to analysing quantum systems with dimensionality $d>1$ involves adding a weak coupling to an array of one-dimensional (1D) chains. The resultant quasi-one-dimensional (q1D) systems can exhibit long-range order at low…
Sc$_3$CoC$_4$ is the only superconductor in the group of the isotypic carbides Sc$_3M$C$_4$ ($M$ = Mn, Fe, Ru, Os, Co, Rh, Ir, Ni), rendering it into an ideal benchmark system to systematically study the prerequisites and mechanism of…
As an empirical tool in materials science and engineering, the iconic phase diagram owes its robustness and practicality to the topological characteristics rooted in the celebrated Gibbs phase law (F = C - P + 2). When crossing the phase…
For Y$_2$C$_3$ with a superconducting critical temperature (T$_c$) $\sim$18 K, zone-center imaginary optical phonon modes have been found for the high-symmetry $I$-$43d$ structure due to C dimer wobbling motion and electronic instability…
(abridged) We present results of the disorder-induced metal-insulator-transition (MIT) in three-dimensional amorphous indium-oxide films. The amorphous version studied here differs from the one reported earlier [PRB 46, 10917 (1992)] in…
The disordered Bose Hubbard model is studied numerically within the Bogoliubov approximation. First, the spatially varying condensate wavefunction in the presence of disorder is found by solving a nonlinear Schrodinger equation. Using the…
At $T_N\simeq 305~\text{K}$ the layered insulator BaCoS$_2$ transitions to a columnar antiferromagnet that signals non-negligible magnetic frustration despite the relatively high $T_N$, all the more surprising given its quasi…
A family of unusually stable boron cages was identified and examined using first-principles local density functional method. The structure of the fullerenes is similar to that of the B12 icosahedron and consists of six crossing…
We present a mapping between the Edwards model of disorder describing the motion of a single particle subject to randomly-positioned static scatterers and the Bose polaron problem of a light quantum impurity interacting with a Bose-Einstein…
We revisited the problem of the stability of the superconducting state in RbxWO3 and identified the main causes of the contradictory data previously published. We have shown that the ordering of the Rb vacancies in the nonstoichiometric…
The structure of very high-density amorphous (VHDA) ice has been modelled by positionally disordering three crystalline phases, namely ice IV, VI and XII. These phases were chosen because only they are stable or metastable in the region of…
By means of synchrotron X-ray diffraction, we studied the effect of high pressure, P, up to 13 GPa on the room temperature crystal structure of superconducting CaC6. In this P range, no change of the pristine space group symmetry,…
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…