相关论文: Density-functional study of plutonium monoxide mon…

We use first principles methods to study static and dynamical mechanical properties of the ferroelectric polymer Poly(vinylidene fluoride) (PVDF) and its copolymer with trifluoro ethylene (TrFE). We use density functional theory [within the…

In this investigation, we have used the density functional theory (DFT) to investigate several aspects of the half-Heusler compound HoPdBi. The following properties have been studied: spin polarized electronic properties, magnetic moment,…

Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…

The structural, magnetic, and thermodynamic properties of a new plutonium based compound, Pu2Pt3Si5, are reported. Single crystals produced by a Sn-flux technique have been analyzed showing a ferromagnetic behavior at 58 K. Pu2Pt3Si5…

Using density functional theory calculations, the ground state structure of BaFeO$_3$ (BFO) is investigated with local spin density approximation (LSDA). Cubic, tetragonal, orthorhombic, and rhombohedral types BFO are considered to…

The ability to predict the nature and amounts of plutonium emissions in industrial accidents, such as in solvent fires at PUREX nuclear reprocessing facilities, is a key concern of nuclear safety agencies. In accident conditions and in the…

The structure and electronic properties of single Cu atoms, copper monolayers and thin copper films on the polar oxygen and zinc terminated surfaces of ZnO are studied using periodic density-functional calculations. We find that the binding…

Plutonium is the most exotic and mysterious element in the periodic table. It has 6 metallic phases and peculiar physical properties not yet understood. One of the most intriguing properties of Pu is that relatively small changes of…

Most recently the formation of boron monoxide (BO) in the two-dimensional (2D) form has been confirmed experimentally (J. Am. Chem. Soc. 2023, 145, 14660). Motivated by the aforementioned finding, herein we theoretically explore the key…

We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH$_{2}$ and Th$_{4}$H$_{15}$) based on the density functional theory with generalized gradient…

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…

A muonium hydride molecule is a bound state of muonium and hydrogen atoms. It has half the mass of a parahydrogen molecule and very similar electronic properties in its ground state. The phase diagram of an assembly of such particles is…

To elucidate the localized-itinerant dual nature and orbital dependent correlations of Pu-5f valence electrons in plutonium borides (PuBx, x=1, 2, 6, 12), the electronic structures are throughout investigated by using the combination of…

The local electronic structure of muons (Mu) as dilute pseudo-hydrogen in single-crystalline $\beta$-Ga$_2$O$_3$ has been studied by the muon spin rotation/relaxation ($\mu$SR). High-precision measurements over a long time range of $\sim$25…

Binary uranium hydrides, UHx (x = 1, 2, 3, 5, 6, 7, 8), with different crystal symmetries are potentially interesting compounds for high-Tc superconductivity and as hydrogen storage systems. In this work we have explored the structural,…

The correlated Kondo insulator state of the plutonium monochalcogenides is investigated using the dynamical mean field theory (DMFT) and the local density approximation +U (LDA+U). The DMFT-dynamical fluctuations lead to a correlated…

We use the density functional theory and lattice dynamics calculations to investigate the properties of potassium superoxide KO$_2$ in which spin, orbital, and lattice degrees of freedom are interrelated and determine the low-temperature…

Using density functional theory (DFT) within the local density approximation (LDA), we calculate the physical and electronic properties of PbTiO3 (PTO) and a series of hypothetical compounds PbTiO3-xSx x = 0.2, 0.25, 0.33, 0.5, 1, 2, and 3…

Exceptionally high energy density by mass, natural abundance, widespread applications, and environmental friendliness make hydrogen (H2) a front-runner among clean energy options. However, the transition toward clean and renewable energy…

A suite measurements of the electrical, thermal, and vibrational properties are conducted on palladium sulfide (PdS) in order to investigate its thermoelectric performance. The tetragonal structure with the space group $P$42/$m$ for PdS is…