Related papers: First-principles study of configurational disorder…
We investigate the effects of disorder on a layered superconductor. The clean system is known to have a first order phase transition which is clearly identified by a sharp peak in the specific heat. The peak is lost abruptly as the strength…
Structural disorder is common in metal-halide perovskites and important for understanding the functional properties of these materials. First-principles methods can address structure variation on the atomistic scale, but they are often…
In many classes of unconventional superconductors, the question of whether the superconductivity is enhanced by the quantum-critical fluctuations on the verge of an ordered phase remains elusive. One of the most direct ways of addressing…
The strategic design of ferroelectric materials exhibiting robust and reversible spontaneous polarization remains a pivotal challenge in functional materials research. Here, A-site cation disorder engineering is employed in the n = 2…
We present a structural analysis of the substituted system (Ba$_{1-x}$Sr$_{x}$)CuSi$_{2}$O$_{6}$, which reveals a stable tetragonal crystal structure down to 1.5 K. We explore the structural details with lowtemperature neutron and…
Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
Understanding high-temperature superconductivity in cuprates requires knowledge of the metallic phase it evolves from, particularly the pseudogap profoundly affecting the electronic properties at low carrier densities. A key question is the…
It is suggested that the substitutional nitrogen in diamonds bonded to three of the surrounding carbon atoms instead of four. This proposed electron configuration of the defect is deduced from previous experiments and theoretical…
Proton ordering in water ice is a paradigmatic order-disorder transition in a locally constrained system. The ice rules require exactly two hydrogens close to each oxygen, restricting the disorder to an exponentially large yet strongly…
A systematic investigation of the effects of disorder on the BCS-BEC crossover at the lowest order in the impurity potential is presented for the normal phase above the critical temperature Tc. Starting with the t-matrix approach for the…
The AlCrTiV high entropy alloy undergoes an order-disorder transition from body centered cubic (Strukturbericht A2) at high temperatures to the CsCl structure (B2) at intermediate temperatures. We model this transition using first…
We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic'…
The crystal structures of the triangular lattice, layered anhydrous alums KCr(SO4)2, RbCr(SO4)2 and KAl(SO4)2 are characterized by X-ray and neutron powder diffraction at temperatures between 1.4 and 773 K. The compounds all crystallize in…
Molybdenum borides were studied theoretically using first-principles calculations, empirical total energy model and global optimization techniques to determine stable crystal structures. Our calculations reveal the structures of known Mo-B…
We present an ab initio study on the structural and electronic distortions of modified graphene by creation of vacancies, inclusion of boron atoms, and the coexistence of both, by means of thermodynamics and band structure calculations. In…
Crystals are a state of matter characterised by periodic order. Yet crystalline materials can harbour disorder in many guises, such as non-repeating variations in composition, atom displacements, bonding arrangements, molecular…
We have used rotational anisotropic polarized Raman spectroscopy to study the symmetries, the temperature and the doping dependence of the charge ordered state in metallic $(Sr_{1-x}La_{x})_{3}Ir_{2}O_{7}$. Although the Raman probe size is…
Pressure-induced ordering close to a $z=1$ quantum critical point is studied in the presence of bond disorder in the quantum spin system (C$_4$H$_{12}$N$_2$)Cu$_2$(Cl$_{1-x}$Br$_{x}$)$_6$ (PHCX) by means of muon-spin rotation and…
We have performed a systematic study quantifying the variation of solitary wave behavior from that of an ordered cloud resembling a "crystalline" configuration to that of a disordered state that can be characterized as a soliton "gas". As…