相关论文: Hydrogen Impurity in Yttria: \textit{Ab-Initio} St…

The recent discovery of superconductivity in infinite-layer nickelates has drawn considerable attention; however, a consensus on the fundamental building blocks and common ingredients necessary to understand and describe their ground states…

HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies,…

Accurate ab-initio pseudopotential calculations within density functional theory in the LDA approximation have been performed for structural properties and stability of ZnSe/GaAs(001) defected heterostructures. There is a strong…

This work examines a mobile impurity interacting with a bath of a few spin-$\uparrow$ and spin-$\downarrow$ fermions in a small one-dimensional open lattice system. We study ground-state properties using the exact diagonalization method,…

As a sequel to previous work, we extend the study of the ground state configuration of the $D=3$, Wilson-Fisher conformal $O(4)$ model. In this work, we prove that for generic ratios of two charge densities, $\rho_1/\rho_2$, the…

Motivated by the recently renewed interest in the superconducting bismuth perovskites, we investigate the electronic structure of the parent compounds ABiO$_{3}$ (A= Sr, Ba) using $ab$ $initio$ methods and tight-binding (TB) modeling. We…

Attractive non-local interactions jointly with repulsive local interaction in a microscopic modelling of electronic Fermi liquids generate a competition between an enhancement of the static charge susceptibility---ultimately signalling…

Using ab initio calculations, unexpected structural instability was recently found in the ground state of the U$_2$Mo compound. Instead of the unstable $I4/mmm$ structure, in this work the $P6/mmm$ ($\# 191$) space group, usually called…

We have studied intrinsic defect complexes in In$_2$O$_3$ using ab initio random structure searching (AIRSS). Our first-principles density-functional-theory calculations predict the thermodynamic stability of several novel defect…

Semiconductor heterostructures capable of separating photogenerated electrons and holes have a wide range of optoelectronic applications, including photodetectors, solar cells, and photocatalysts. ${\beta}$-Ga$_2$O$_3$ and rutile GeO$_2$…

We study the electronic structure near impurities in the one-dimensional chains of YBa$_2$Cu$_3$O$_{6+x}$. Assuming chain superconductivity below $T_c$ due to a proximity coupling, we show that only a magnetic impurity induces resonance…

We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…

Tailoring charge transport in solids on demand is the overarching goal of condensed-matter research as it is crucial for electronic applications. Yet, often the proper tuning knob is missing and extrinsic factors such as impurities and…

Recent advances in the characterization of hexagonal-diamond silicon (2H-Si) have shown that this material possesses remarkably different structural, electronic, and optical properties as compared to the common cubic-diamond (3C) polytype.…

Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…

We develop a new theoretical framework for exploring a mobile impurity interacting strongly with a highly correlated bath of bosons in the quantum critical regime of a Mott insulator (MI) to superfluid (SF) quantum phase transition. Our…

We studied acetylhistidine (AcH), bare or microsolvated with a zinc cation by simulations in isolation. First, a global search for minima of the potential energy surface combining both, empirical and first-principles methods, is performed…

The helicity structure of the diffractive electroproduction of rho mesons, e + p -> e + rho + Y, is studied in a previously unexplored region of large four-momentum transfer squared at the proton vertex, t: 0 < t' < 3 GeV^2, where t' = |t|…

The non-relativistic interacting electron gas in an external field of positively charged massive cores is dealt with in the scheme of second quantization. Ladder operators that change between stationary states of contiguous energy…

$\delta$-AlOOH ($\delta$) is a high-pressure hydrous phase that participates in the deep geological water cycle. At 0 GPa, $\delta$ has asymmetric hydrogen bonds (H-bonds). Under pressure, it exhibits H-bond disordering, tunneling, and…