Related papers: First-principles phase stability, bonding, and ele…
Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…
The mechanical properties, electronic structure and phonon dispersion of ground state ThO$_{2}$ as well as the structure behavior up to 240 GPa are studied by using first-principles density-functional theory. Our calculated elastic…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
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…
The structural energetics of PdTi and PtTi have been studied using first-principles density-functional theory with pseudopotentials and a plane-wave basis. We predict that in both materials, the experimentally reported orthorhombic $B19$…
Crystalline acetanilide is a an organic solid with peptide bond structure similar to that of proteins. Two states appear in the amide I spectral region having drastically different properties: one is strongly temperature dependent and…
Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. Such…
We present results of an ab-initio study of the electronic structure of 140 rare earth compounds. Specifically we predict an electronic phase diagram of the entire range of rare earth monopnictides and monochalcogenides, composed of…
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…
The electronic structure of plutonium metal and its compounds pose a grand challenge for a fundamental understanding of the Pu-5$f$ electron character. For 30 years the plutonium chalcogenides have been especially challenging, and multiple…
An effective mass of charge carriers that is significantly larger that the mass of a free electron develops at low temperatures in certain lanthanide- and actinide-based metals, including those formed with plutonium, due to strong…
The structural and electronic properties of Rutherfordium, the newest group IV B element, have been evaluated by first principles density functional theory in scalar relativistic formalism with and without spin-orbit coupling and compared…
GICs doped with elements containing d and f orbitals have been studied rarely. We control the distribution and density of intercalated actinide metals (Th, U and Pu), and consider the effect of changing the distance of two adjacent carbon…
In the context of nuclear fuel recycling and environmental issues, the understanding of the properties of radio-elements with various approaches remains a challenge regarding their dangerousness. Moreover, experimentally, it is imperative…
The electronic structures of CeRhSn and CeRuSn are self-consistently calculated within density functional theory using the local spin density approximation for exchange and correlation. In agreement with experimental findings, the analyses…
We have studied the formation of yttrium nitride in which the Y-atoms were arranged in two common close-packed stacking: The AB-stacking (hcp-symmetry) is the ground state of metallic yttrium; while the ABC-stacking (fcc-symmetry) is the…
The electronic structure, magnetism and phase stability of Pt2-xMn1+xGa(x=0, 0.25, 0.5, 0.75, 1) alloys are studied by first-principle calculations. The calculations reveal that a potential magnetic martensitic transformation can be…
We present a detailed analysis of the one-electron physics of the actinides. Various LMTO basis sets are analyzed in order to determine a robust bare Hamiltonian for the actinides. The hybridization between f- an spd- states is compared…
The influence of electronic structure evolution upon pressure on the temperature dependencies of electrical resistivity of pure Np, Pu, Am, and Cm metals have been investigated within coherent potential approximation (CPA) for many-bands…