Related papers: Ordered C vacancies in titanium carbides: a correl…
Recent experiments have shown that chemical ordering in NiCr alloys can significantly accelerate corrosion in molten salt environments. However, the underlying mechanisms remain poorly understood. Using reactive molecular dynamics and…
Understanding the electronic charge distribution around oxygen vacancies in transition metal and rare earth oxides is a scientific challenge of considerable technological importance. We show how significant information about the charge…
Pressure-induced transitions from ordered intermetallic phases to substitutional alloys to semi-ordered phases were studied in a series of bismuth tellurides. Using angle-dispersive x-ray diffraction, the compounds Bi4Te5, BiTe, and Bi2Te…
The presence of charge order in high-transition-temperature copper oxides (high-Tc cuprates) was identified a decade ago. Now it is a universally observed order like the antiferromagnetic and the superconducting orders of the cuprates. The…
Ideal crystals are fully ordered, but real-world crystals always contain defects breaking translational symmetry. Random defects in crystals have important implications and they e.g. provide the foundation for semiconductor-based electronic…
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.,…
We show that oxygen vacancies at titanate interfaces induce a complex multiorbital reconstruction which involves a lowering of the local symmetry and an inversion of t2g and eg orbitals resulting in the occupation of the eg orbitals of Ti…
Through resistivity measurements of an organic crystal hosting massless Dirac fermions with a charge-ordering instability, we reveal the effect of interactions among Dirac fermions on the charge transport. A low-temperature resistivity…
While the formal valence and charge state concepts have been tremendously important in materials physics and chemistry, their very loose connection to actual charge leads to uncertainties in modeling behavior and interpreting data. We point…
Recent experimental works reported observation of the {\omega} structure in steel. Here, stability of the {\omega} structure in steel is investigated based on first-principles with special interests in effects of interstitial C atoms. The…
Metal oxides such as VO$_2$ undergo structural transitions to low-symmetry phases characterized by intricate crystalline order, accompanied by rich electronic behavior. We derive a minimal ionic Hamiltonian based on symmetry and local…
Unknown changes in the crystalline order of regular TiO$_2$ result in the formation of black titania, which has garnered significant interest as a photocatalytic material due to the accompanying electronic changes. Herein, we determine the…
It is shown that charge ordering in layered crystalline metals causes an increase in the normal state energy of the conducting layers. If this increase in the energy exceeds the difference between the superconducting state energy and the…
Titanium is commonly added to nickel superalloys but has a well-documented detrimental effect on oxidation resistance. The present work constitutes the first atomistic-scale quantitative measurements of grain boundary and bulk compositions…
The earlier-developed master equation approach and kinetic cluster methods are applied to study kinetics of L1_0 type orderings in alloys, including the formation of twinned structures characteristic of cubic-tetragonal-type phase…
A short introduction to the complex phenomena encountered in transition metal oxides with either charge or orbital or joint charge-and-orbital order, usually accompanied by magnetic order, is presented. It is argued that all the types of…
Order-disorder effects on equation of state (EOS) properties of substitutional binary alloys are investigated with the cluster variation method (CVM) based on ab initio effective cluster interactions (ECI). Calculations are applied to the…
The role of orbital ordering on metal-insulator transition of transition-metal oxides is investigated by the cluster self-consistent field approach in the strong correlation regime. A clear dependence of the insulating gap on the orbital…
Disorder, primarily in the form of oxygen vacancies, cation stoichiometry and atomic inter-diffusion, appear to play vital roles in the electronic and transport properties of the metallic electron liquid at the oxide hetero-interfaces.…
Metal-stuffed B$-$C compounds with sodalite clathrate structure have captured increasing attention due to their predicted exceptional superconductivity above liquid nitrogen temperature at ambient pressure. However, by neglecting the…