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2D materials hold transformative promise for next-generation nanoelectronics. However, successfully integrating these materials from laboratory-scale discoveries into real-world devices depends on precisely controlling their properties,…
We aim to understand the formation of cloud condensation nuclei in oxygen-rich substellar atmospheres by calculating fundamental properties of the energetically most favorable vanadium oxide molecules and clusters. A hierarchical…
The equilibrium vacancy concentration in multi-principal element alloys remains a controversial and nontrivial subject, primarily because of chemical complexity and chemical short-range order (CSRO). Here we derive an exact expression that…
Generally, the superconductivity was expected to be absent in magnetic systems, but this reception was disturbed by unconventional superconductors, such as cuprates, iron-based superconductors and recently discovered nickelate, since their…
Carbon contamination is a significant concern for proton-conducting oxides in the cerate and zirconate family, particularly for BaCeO$_3$. Here, we use first-principles calculations to evaluate carbon stability in SrCeO$_3$, BaCeO$_3$,…
The durability of passivable metals and alloys is often limited by the stability of the surface oxide film, the passive film, providing self-protection against corrosion in aggressive environments. Improving this stability requires to…
The mechanism of the vacancy ordering in metastable cubic Ge-Sb-Te (c-GST) that underlies the ultrafast phase-change dynamics and prominent thermoelectric properties remains elusive. Achieving a comprehensive understanding of the…
We have performed density functional calculations of the formation energies of substitutional transition metal (TM) defects, C vacancies, and C interstitial defects in TiC. In addition we have evaluated the migration energy barriers for C…
Liquid electrolytes adsorbed at the surface of metallic electrodes display a multitude of structures that can largely differ from the parent bulk system, both in terms of composition and local organization. In particular, the existence of…
We report the enthalpy of oxygen vacancy formation in thin films of electron-doped SrTiO$_{3}$, under different degrees of epitaxial stress. We demonstrate that both compressive and tensile strain decrease this energy at a very similar…
The stability and formation mechanism of the defects relevant to silicon and carbon vacancies at the 4H-SiC(000$\bar{1}$)/SiO$_2$ interface after wet oxidation are investigated by first-principles calculation based on the density functional…
Phase separation of sequence-disordered liquid crystalline polymers, a promising class of technological and biological relevance, is studied by field theory, and thermodynamic mechanisms responsible for orientational ordering observed in…
Due to a large discrepancy between theory and experiment, the electronic character of crystalline boron carbide B$_{13}$C$_{2}$ has been a controversial topic in the field of icosahedral boron-rich solids. We demonstrate that this…
Divalent tin oxides have attracted considerable attention as novel p-type oxide semiconductors, which are essential for realizing future oxide electronic devices. Recently, p-type Sn2Nb2O7 and SnNb2O6 were developed; however, enhanced hole…
One of the leading issues in high-$\rm T_c$ copper oxide superconductors is the origin of the pseudogap phase in the underdoped regime of their phase diagram. Using polarized neutron diffraction, a novel magnetic order has been identified…
Machine learning is changing how we design and interpret experiments in materials science. In this work, we show how unsupervised learning, combined with ab initio modeling, improves our understanding of structural metastability in…
Recent experiments on heterostructures composed of two or more films of cuprate superconductors of different oxygen doping levels\cite{Yuli,Gozar} have shown a remarkable T$_c$ enhancement (up to 50%) relative to single compound films. We…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
This study discovers a reversible order-disorder transition (ODT) in a 10-cation compositionally complex ceramic, (Nd0.15Pr0.15Dy0.8Ho0.8Er0.8Ti0.2Yb0.1Hf0.1Zr0.1Nb0.8)O7-delta, induced via annealing in oxidized vs. reduced environments at…
A novel interplay between d-wave superconducting order parameter symmetry and the underlying Cu 3d orbital based electronic structure of Copper-Oxides leads to a striking anisotropy in the superfluid response of these systems. In clean…