相关论文: Defect processes in Be$_{12}$X Beryllides

The abundance of beryllium in the oldest, most metal-poor stars acts as a probe of early star formation and Galactic chemical evolution. We have analyzed high-resolution, high signal-to-noise Keck/HIRES spectra of 24 stars with [Fe/H] from…

Hybrid halide perovskites such as methylammonium lead iodide (CH3NH3PbI3) exhibit unusually low free carrier concentrations despite being processed at low-temperatures from solution. We demonstrate, through quantum mechanical calculations,…

Owing to the increasing popularity of lead-based hybrid perovskites for photovoltaic (PV) applications, it is crucial to understand their defect physics and its influence on their optoelectronic properties. In this work, we simulate various…

In this work we address the physics of individual three dimensional Weyl nodes subject to a moderate concentration of disorder. Previous analysis indicates the presence of a quantum phase transition below which disorder becomes irrelevant…

We study the thermodynamic stability at low temperatures of a series of alkali metal/zinc double-cation borohydrides, including LiZn(BH$_4$)$_3$, LiZn$_2$(BH$_4$)$_5$, NaZn(BH$_4$)$_3$, NaZn$_2$(BH$_4$)$_5$, KZn(BH$_4$)$_3$, and…

Weyl semimetal is a solid material with isolated touching points between conduction and valence bands in its Brillouin zone -- Weyl points. Low energy excitations near these points exhibit a linear dispersion and act as relativistic…

We report measurements and calculations on the properties of the intermetallic compound Be$_5$Pt. High-quality polycrystalline samples show a nearly constant temperature dependence of the electrical resistivity over a wide temperature…

Using NMTO-downfolding technique we have revisited the issue of relative stability between zincblende (ZB) and wurtzite (WZ) symmetries in case of CdS, CdSe and CdTe semiconductors. Our computed ionicity factors using accurate…

We have determined beryllium abundances for 25 metal-poor stars based on the high resolution and high signal-to-noise ratio spectra from the VLT/UVES database. Our results confirm that Be abundances increase with Fe, supporting the global…

We construct a family of translationally invariant lattice models with a large number ($N$) of orbitals at every site coupled together via single electron tunneling. By tuning the relative strength of the electronic bandwidth and on-site…

Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…

There are nine metal-deficient stars that have Li abundances well below the Li plateau that is defined by over 100 unevolved stars with temperatures above 5800 K and values of [Fe/H] $<$ $-$1.0. Abundances of Be have been determined for…

We apply hybrid density functional theory calculations to identify the formation energies and thermodynamic charge transition levels of native point defects, common impurities, and shallow dopants in BAs. We find that boron-related defects…

It has been long known that numerous halide and oxide perovskites can have non-ideal octahedra, showing tilting, rotation, and metal atom displacements. It has also been known that compounds that have at low temperatures a single structural…

We show, that the 2D XY-model with random phase shifts exhibits for low temperature and small disorder a phase with quasi-long-range order, and that the transition to the disordered phase is {\it not} reentrant. These results are obtained…

Equiatomic nickle-titanium (NiTi) is investigated to determine the consequences of point defects on the Martensitic phase transformation. Using molecular dynamics (MD) simulations, NiTi with 0.1%, 0.5%, 1%, 2%, and 3% of Schottky-type…

We investigate a nonideal, thermodynamically consistent Brusselator reaction-diffusion (RD) system that explicitly incorporates molecular interactions among species in both the diffusion process and the underlying chemical reaction network.…

We investigate the local atomic and electronic structure, thermodynamic stability, and defect chemistry of $A_{6}B_{2}$O$_{17}$ ($A$ = Zr/Hf, $B$ = Nb/Ta) oxides using first-principles density functional theory (DFT) calculations. We…

We study the dynamics of Dirac and Weyl electrons in disordered point-node semimetals. The ballistic feature of the transport is demonstrated by simulating the wave-packet dynamics on lattice models. We show that the ballistic transport…

We study the low temperature transport characteristics of a disordered metal in the presence of electron-electron interactions. We compare Hartree-Fock and dynamical mean field theory (DMFT) calculations to investigate the scattering…