相关论文: Electronic origin of superabundant vacancies in Pd…

Diffuse intensities in the electron diffraction patterns of concentrated face-centered cubic solid solutions have been widely attributed to chemical short-range order, although this connection has been recently questioned. This article…

Hydrogen (H) content modifies the creep response of Fe-based alloys by altering thermodynamics of point-defects; here we identify the electronic-structure mechanism underlying this effect. Using spin-polarized first-principles calculations…

Alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We…

Early quantum mechanical models suggested that pressure drives solids towards free-electron metal behavior where the ions are locked into simple close-packed structures. The prediction and subsequent discovery of high-pressure electrides…

The discovery of quasicrystals phases and approximants in Al(rich)-Mn system has revived the interest for complex aluminides containing transition-metal atoms. On one hand, it is now accepted that the Hume-Rothery stabilization plays a…

Electrides are materials with electrons localized at interstitial regions of the crystal lattice and have been identified as promising candidates for a variety of applications, including catalysis, electron emission, and superconductivity.…

We have analyzed the electronic structure of half-metallic magnets based on first principles electronic structure calculations of a series of semi-Heusler alloys. The characteristic feature of the electronic structure of semi-Heusler…

Knowledge of the behavior of hydrogen in metal hydrides is the key for understanding their electronic properties. So far, no experimental methods exist to access these properties beyond 100 GPa, where high-Tc superconductivity emerges.…

The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…

Creation of defect with predetermined optical, chemical and other characteristics is a powerful tool to enhance the functionalities of materials. Herewith, we utilize density functional theory to understand the microscopic mechanisms of…

MOSFETs based on wide band-gap semiconductors are suitable for operations at high temperature, at which additional atomic-scale processes that are benign at lower temperatures can get activated which results in device degradation. Recently…

Using first-principles plane-wave calculations study of electronic and magnetic properties of hypothetical two-dimensional structure of Li$_{2}$N compound have been conducted. Calculations show, that electronic properties of this this…

Manipulating point defects for tailored macroscopic properties remains a formidable challenge in materials science. This study demonstrates a proof-of-principle for a universal law involving element Mn, significantly enhancing vacancy…

We report intrinsic ferromagnetism in monolayer electrides or electrenes, in which excess electrons act as anions. Our first-principles calculations demonstrate that magnetism in such electron-rich two-dimensional (2D) materials originates…

Low energy nuclear transmutations have been reported in experimental chemical electrolytic cells employing metallic hydride electrodes. Assuming that the nuclear transmutations are induced by ultra-low momentum neutron absorption, the…

Strongly interacting electrons in a topologically non trivial band may form exotic phases of matter. An especially intriguing example of which is the fractional quantum anomalous Hall phase, recently discovered in twisted transition metal…

Two-dimensional (2D) nitride materials such as hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C$_3$N$_4$), and beryllonitrene (BeN$_4$) have emerged as promising candidates for next generation electronic, optoelectronic, and…

The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…

Abundant evidence has shown the emergence of exotic chemical phenomena under pressure, including the formation of unexpected compounds and strange crystal structures. In many cases, there is no convincing explanation for these phenomena and…

Cosmological N-body hydrodynamic computations following atomic and molecular chemistry (e$^-$, H, H$^+$, H$^-$, He, He$^+$, He$^{++}$, D, D$^+$, H$_2$, H$_2^+$, HD, HeH$^+$), gas cooling, star formation and production of heavy elements (C,…