Related papers: Short-Range-Order for fcc-based binary alloys Revi…
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…
For many-electron systems, the second-order reduced density matrix (2-RDM) provides sufficient information for characterizing their properties of interests in physics and chemistry, ranging from total energy, magnetism, quantum correlation…
The structural motifs of a Zr$_{50}$Cu$_{45}$Al$_{5}$ metallic glass were learned from atomistic models using a new structure analysis method called motif extraction that employs point-pattern matching and machine learning clustering…
The phase coexistence of chemically ordered L1_0 and chemically disordered structures within binary alloys is investigated, using the NiMn system as an example. Theoretical and numerical predictions of the signatures one might expect in…
SrHo2O4 is a geometrically frustrated compound because the Ho^3+ ions are arranged in a network of triangles and hexagons and coupled with antiferromagnetic exchange interactions. Powder neutron diffraction measurements show that long-range…
Artificial perovskite-oxide nanostructures possess intriguing magnetic properties due to their tailorable electron-electron interactions, which are extremely sensitive to the oxygen coordination environment. To date, perovskite-oxide…
Amorphous solids exhibit structural short-range order despite lacking long-range crystalline order, with this structural descriptor found to be important for determining mechanical properties. Nanobeam electron diffraction offers a…
The influence of bond randomness on long range magnetic ordering in the weakly coupled S = 1/2 antiferromagnetic spin chain materials Cu(py)2(Cl1-xBrx)2 is studied by muon spin rotation and bulk measurements. Disorder is found to have a…
Using an atom-vacancy exchange algorithm, we investigate the kinetics of the order-disorder transition in an fcc A_3B binary alloy model following a temperature quench from the disordered phase. We observe two clearly distinct ordering…
A material's response to small but finite deformations can reveal the roots of its response to much larger deformations. Here, we identify commonalities in the responses of 2D soft jammed solids with different amounts of disorder. We…
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…
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…
Electronic and optical properties of doped organic semiconductors are dominated by local interactions between donor and acceptor molecules. However, when such systems are in crystalline form, long-range order competes against short-range…
The formation of bulk metallic glass requires the constituent elements to have a negative heat of mixing but has no restrictions on its magnitude. An understanding of this issue is lacking due to the absence of a valid method for describing…
Single-phase multi-principal element alloys (MPEAs) hold promise for improved mechanical properties as a result of multiple operative deformation modes. However, the use of many of these alloys in structural applications is limited as a…
The electronic and optical properties of (Zn,Mg)(S,Se) wide-gap solid solutions are studied using ab initio techniques and starting from the previously determined atomistic structure of the alloy. Compositional disorder is shown to close…
Recent experiments have succeeded in isolating processes for which short-range correlation (SRC) physics is dominant and well accounted for by SRC phenomenology. But an alternative and compelling picture emerges from renormalization group…
Variations with oxygen concentration of titanium lattice parameters are obtained by means of ab initio calculations, considering the impact of oxygen ordering. The quasiharmonic approximation is used to take into account the thermal…
Magnetic frustration and low dimensionality can prevent long range magnetic order and lead to exotic correlated ground states. SrDy$_2$O$_4$ consists of magnetic Dy$^{3+}$ ions forming magnetically frustrated zig-zag chains along the c-axis…
By systematic first-principles calculations, we study the electronic structure and magnetic property of SrCrO$_3$. Our results suggest that SrCrO$_3$ is a weakly correlated antiferromagnetic (AF) metal, a very rare situation in…