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

Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$-PbTiO$_3$ perovskite-based crystals attract considerable scientific interest due to their interesting properties and possible use in piezoelectricity and photovoltaics. To understand the local structure and…

The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…

Adsorption of carbon, nitrogen, and oxygen on the (111) surface of delta-Plutonium has been studied within the framework of density functional theory using the full-potential linear augmented plane wave plus local basis (FP-LAPW+lo) method.…

The Bredig transition to the superionic phase indicated with the lambda-peak in Cp was highly expected for PuO2 as other actinide dioxides. However, least-square fit and local smoothing techniques applied to the experimental enthalpy data…

We compare the trends on the strength of electronic correlations across the different phases of elemental Pu focusing on its site and orbital dependence, using a combination of density functional theory (DFT) and dynamical mean field theory…

We have carried out a density functional theory study on the structures of DMSO clusters and analysed the structure and their stability using molecular electrostatic potential and quantum theory of atoms-in-molecules (QTAIM). The ground…

We systematically investigate the electronic structure, magnetic order, and valence states of $\alpha$-Pu$_{2}$O$_{3}$ (\emph{C}-type) by using first-principles calculations. $\alpha$-Pu$_{2}$O$_{3}$ can be constructed from PuO$_{2}$ by…

We investigate the electronic structure of the highly anisotropic $\beta$ phase of metallic plutonium, within the combination of density functional theory (DFT) and dynamical mean field theory (DMFT). Its crystal structure gives rise to…

An Fe/Au monatomic multilayer, consisting of alternating single Fe and Au layers, has been studied by means of the self-consistent full-potential linearized augmented plane wave method. We show by total energy minimization that this…

The (111), (110), and (001) surfaces properties of PuO2 are studied by using density-functional theory+U method. The total-energy static calculations determine the relative order of stability for low-index PuO2 surfaces, namely,…

The electronic structure and thermodynamic stability of tetragonal $\rm{BiFeO_3}$(001) surfaces have been investigated using density functional theory. In this work, four different structures having different lattice constants with two…

We report ab initio calculations of the melting curve and Hugoniot of molybdenum for the pressure range 0-400 GPa, using density functional theory (DFT) in the projector augmented wave (PAW) implementation. We use the ``reference…

Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH$_{2}$ are systematically studied by employing the density functional theory within generalized gradient approximation. The existence…

Using ab initio thermodynamics we compile a phase diagram for the surface of Fe3O4(001) as a function of temperature and oxygen pressures. A hitherto ignored polar termination with octahedral iron and oxygen forming a wave-like structure…

DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…

The phonon spectrum of cubic BaThO$_3$ with the perovskite structure is calculated from first principles within the density functional theory. The analysis of unstable modes in the phonon spectrum enables to determine the symmetry of all…

The high-pressure and high-temperature thermodynamic properties of iridium are studied using density functional theory in combination with the quasi-harmonic approximation, where both the contributions to the free energy of phonons and of…

The atomic-scale determination of hydrogen positions in MoSH monolayers remains experimentally challenging, and existing studies are confined to Janus-type configurations. Here, we combine high-throughput structural screening with…

Quadrupole and octupole deformation energy surfaces, low-energy excitation spectra and transition rates in fourteen isotopic chains: Xe, Ba, Ce, Nd, Sm, Gd, Rn, Ra, Th, U, Pu, Cm, Cf, and Fm, are systematically analyzed using a theoretical…

We report on the modeling of polarization-induced two-dimensional electron gas (2DEG) formation at ${\epsilon}$-AlGaO3 / ${\epsilon}$-Ga2O3 heterointerface and the effect of spontaneous polarization (Psp) reversal on 2DEG density in…