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Amorphous Al$_{2}$O$_{3}$ is a fundamental component of modern superconducting qubits. While amphorphous oxides offer distinct advantages, such as directional isotropy and a consistent bulk electronic gap, in realistic systems these…
A recent report of room temperature superconductivity at ambient pressure in Cu-substituted apatite (`LK99') has invigorated interest in the understanding of what materials and mechanisms can allow for high-temperature superconductivity.…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
The most recent discovery, the Cu-doped lead apatite LK-99, is a proposed room-temperature superconductor operating under ambient pressure. However, this discovery has brought a slew of conflicting results from different scientific groups.…
Superconducting CuxBi2Se3 has attracted significant attention as a candidate topological superconductor. Besides inducing superconductivity, the introduction of Cu atoms to this material has also been observed to produce a number of unusual…
Graded Al-doped ZnO layers, constituted by a mesoporous forest like system evolving into a compact transparent conductor, were synthesized by Pulsed Laser Deposition with different morphology to study the correlation with functional…
Amorphous silica ($a-SiO_2$) is a widely used inorganic material. Interestingly, the relationship between the local atomic structures of $a-SiO_2$ and their effects on ductility and fracture is seldom explored. Here, we combine large-scale…
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…
Understanding the structural underpinnings of magnetism is of great fundamental and practical interest. Se_{1-x}Te_{x}CuO_{3} alloys are model systems for the study of this question, as composition-induced structural changes control their…
The recently discovered cuprate superconductor Ba$_2$CuO$_{3+\delta}$ exhibits a high $T_c\simeq73$K at $\delta\simeq0.2$. The polycrystal grown under high pressure has a structure similar to La$_2$CuO$_4$, but with dramatically different…
The locally self-consistent real space multiple scattering technique has been applied to calculate the electronic structure and chemical binding for the c(2x2)O/Cu(001) system, as a function of $d_{O-Cu1}$ -- the height of oxygen above the…
Amorphous carbon (a-C) materials have diverse interesting and useful properties, but the understanding of their atomic-scale structures is still incomplete. Here, we report on extensive atomistic simulations of the deposition and growth of…
Using combined theoretical and experimental approaches, we studied the structural and electronic origin of the magnetic structure in hexagonal LuFeO$_3$. Besides showing the strong exchange coupling that is consistent with the high magnetic…
Complex and correlated quantum systems with promise for new functionality often involve entwined electronic degrees of freedom. In such materials, highly unusual properties emerge and could be the result of electron localization. Here, a…
We present an ab initio calculation of the DC conductivity of amorphous silicon and hydrogenated amorphous silicon. The Kubo-Greenwood formula is used to obtain the DC conductivity, by thermal averaging over extended dynamical simulation.…
The electronic and transport properties of aluminum-graphene composite materials were investigated using ab initio plane wave density functional theory. The interfacial structure is reported for several configurations. In some cases, the…
Several static and dynamic properties of liquid Cu, Ag and Au at thermodynamic states near their respective melting points, have been evaluated by means of the orbital free ab-initio molecular dynamics simulation method. The calculated…
We study amorphous systems with completely random sites and find that, through constructing and exploring a concrete model Hamiltonian, such a system can host an exotic phase of topological amorphous metal in three dimensions. In contrast…
We use a mapping of the multiband Hubbard model for $CuO_{3}$ chains in $RBa_{2}Cu_{3}0_{6+x}$ (R=Y or a rare earth) onto a $t-J$ model and the description of the charge dynamics of the latter in terms pf s spinless model, to study the…
Materials-realistic microscopic theoretical descriptions of copper-based superconductors are challenging due to their complex crystal structures combined with strong electron interactions. Here, we demonstrate how density functional theory…