Related papers: Incommensurability and atomic structure of c(2x2)N…
Epitaxial strain energies of epitaxial films and bulk superlattices are studied via first-principles total energy calculations using the local-density approximation. Anharmonic effects due to large lattice mismatch, beyond the reach of the…
Today the study of two-dimensional (2D) materials has become one of the key objectives of materials science. Unlike their three-dimensional counterparts, 2D materials can simultaneously demonstrate unique transport and mechanical properties…
Our understanding of sp2 carbon nanostructures is still emerging and is important for the development of high performance all carbon devices. For example, in terms of the structural behavior of graphene or bi-layer graphene at high bias,…
The correlation between magnetic and structural properties of Co_{2} FeAl (CFA) thin films of different thickness (10 nm<d< 100 nm) grown at room temperature on MgO-buffered Si/SiO2 substrates and annealed at 600\lyxmathsym{\textdegree}C…
X-ray diffraction experiments under pressure in a diamond anvil cell have been performed to gauge any response of the crystalline lattice of URu2Si2 to the "hidden order" or antiferromagnetic transitions, the latter of which is accessible…
DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…
While it is known that the double-layer Bi$_2$Sr$_2$CaCu$_2$O$_{8+y}$ (BSCCO) cuprate superconductor exhibits a one-dimensional (1D) incommensurate superlattice (IS), the effect of IS on the electronic structure remains elusive. Following…
Structural characterization of nanoscale-two-metal-phase systems, which exhibit partial, complete, or no mixing when co-sputtered with a few percent of a minority element, is extremely challenging. Co-sputtering two metals at room…
The impact of confinement on self-assembly of particles interacting with short-range attraction and long-range repulsion (SALR) potential is studied for thermodynamic states corresponding to local ordering of clusters or layers in the bulk.…
In quantum materials, charge orders typically stabilize in specific crystallographic orientations, though their formation mechanisms may vary. Here, using low-temperature scanning tunneling microscopy (STM), we discover a lattice-decoupled…
We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a $2d$ crystal of point particles interacting with an inverse power law potential proportional to $r^{-12}$ in a narrow channel. This…
Co-evaporation of Cu-KF-In-Se was performed on substrates with varied surface Na compositions. Compositions of interest for photovoltaic absorbers were studied, with ratios of (K+Cu)/In ~ 0.85 and K/(K+Cu) ~ 0 - 0.57. Soda-lime glass (SLG)…
Electride materials offer attractive physical properties due to their loosely bound electrons. Ca2N, an electride in the two-dimensional (2D) form was successfully recently synthesized. We conducted extensive first-principles calculations…
Understanding the mechanisms that drive spontaneous rotational symmetry breaking in correlated electron systems is a central challenge in condensed matter physics. Although such symmetry breaking phases have been studied in low-dimensional…
Local lattice structures of La$_{1.85}$Sr$_{0.15}$Cu$_{1-x}$M$_x$O$_4$ (M=Mn, Ni, and Co) single crystals are investigated by polarized extended x-ray absorption fine structure (EXAFS). The local lattice instability at low temperature is…
Charge order pervades the phase diagrams of quantum materials where it competes with superconducting and magnetic phases, hosts electronic phase transitions and topological defects, and couples to the lattice generating intricate structural…
We report anomalous features in the normal-state resistivity of single crystalline Bi_2Sr_2CaCu_2O_8 whiskers near some characteristic temperature T* \~ 250 K. From these varied oxygen-doping samples, the resistance (R) was found to deviate…
To investigate chemical reactivity of Cu atomic-scale structures, we performed simulations based on the generalized gradient approximation in the density functional theory. An atomic layer of Cu forming a triangular lattice (TL) was found…
At high pressure, bismuth acquires a complex incommensurate host-guest structure, only recently discovered. Characterizing the structure and properties of this incommensurate phase from first principles is challenging owing to its…
Solid materials possess both long-range order and some degree of disorder are critical for understanding the nature of crystal and glassy state, but how to controllable introduce specific type of disorder into a crystalline material is a…