Related papers: Short-Range Order and Li$_x$TM$_{4-x}$ Probability…
The impact of magnetism on predicted atomic short-range order in three medium- and high-entropy alloys is studied using a first-principles, all-electron, Landau-type linear response theory, coupled with lattice-based atomistic modelling. We…
The quantum spin liquid (QSL) state is an exotic state of matter featuring a high degree of entanglement and lack of long-range magnetic order in the zero-temperature limit. The triangular antiferromagnet YbMgGaO4 is a candidate QSL host,…
Antiferromagnetic insulators on the diamond lattice are candidate materials to host exotic magnetic phenomena ranging from spin-orbital entanglement to degenerate spiral ground-states and topological paramagnetism. Compared to other…
Analogs of the high-T$_c$ cuprates have been long sought after in transition metal oxides. Due to the strong spin-orbit coupling (SOC), the $5d$ perovskite iridates Sr$_2$IrO$_4$ exhibit a low-energy electronic structure remarkably similar…
We present an ab-initio formalism for the calculation of transport properties in compositionally disordered systems within the framework of the Korringa-Kohn-Rostoker non-local coherent potential approximation. Our formalism is based upon…
The interplay between crystal symmetry and charge stripe order in Pr1.67Sr0.33NiO4 and Nd1.67Sr0.33NiO4 has been studied by means of single crystal x-ray diffraction. In contrast to tetragonal La1.67Sr0.33NiO4, these crystals are…
The phase diagram of the spin-1/2 Heisenberg antiferromagnet on an anisotropic triangular lattice of weakly coupled chains, a model relevant to Cs2CuCl4, is investigated using a renormalization group analysis, which includes marginal…
In strongly correlated electron materials, the electronic, spin, and charge degrees of freedom are closely intertwined. This often leads to the stabilization of emergent orders that are highly sensitive to external physical stimuli…
This study investigates the changes of magnetic ordering temperature via nano- and mesoscale structural features in an iron arsenide. Although magnetic ground states in quantum materials can be theoretically predicted from known crystal…
High temperature atomic configurations of fcc Fe-Cr-Ni alloys with alloy composition close to austenitic steel are studied in statistical thermodynamic simulations with effective interactions obtained in ab initio calculations. The latter…
We study the $S = 1$ triangular lattice Ising antiferromagnet by Monte Carlo simulations. Frustrations between a major antiferromagnetic third-neighbor interaction $J_3$ and a minor ferromagnetic nearest-neighbor interaction $J_1$ cause…
We investigate transport properties of topologically disordered, three-dimensional, one-particle, tight binding models, featuring site distance dependent hopping terms. We start from entirely disordered systems into which we gradually…
We report on the low-energy dynamics in the kagome antiferromagnet CaCu$_3$(OD)$_6$Cl$_2\cdot0.6$D$_2$O (Ca-kapellasite) as studied by use of $^2$D-NMR measurements. Previous $^{35}$Cl-NMR measurements revealed that the nuclear spin-lattice…
Frustrated quasidoublets without time-reversal symmetry can host highly unconventional magnetic structures with continuously distributed order parameters even in a single-phase crystal. Here, we report the comprehensive thermodynamic and…
Quantum phase transitions play an important role in shaping the phase diagram of high-temperature cuprate superconductors. These cuprates possess intertwined orders which interact strongly with superconductivity. However, the evidence for…
How atoms in covalent solids rearrange over a medium-range length-scale during amorphization is a long pursued question whose answer could profoundly shape our understanding on amorphous (a-) networks. Based on ab-intio calculations and…
The low-energy structures of mixed Ar--Xe and Kr--Xe Lennard-Jones clusters are investigated using a newly developed parallel Monte Carlo minimization algorithm with specific exchange moves between particles or trajectories. Tests on the…
The structural tunability and compositional diversity of multicomponent perovskite oxides have enabled their various applications, including catalysis and electronics. The cation ordering in these oxides, ranging from disordered (i.e.,…
Structural correlations have a significant effect on light propagation in disordered media. We numerically investigate the role of short-range order in light absorption in thin films with disordered nanoholes. Two types of disordered…
We present a self-interaction corrected local spin density (SIC-LSD) study of the electronic structure and possible charge order of magnetite, Fe$_{3}$O$_{4}$. The issue of charge order in magnetite is explored in both cubic and…