相关论文: A first-principles characterization of the structu…

Expanding the library of known inorganic materials with functional electronic or magnetic behavior is a longstanding goal in condensed matter physics and materials science. Recently, the transition metal chalchogenides including selenium…

The most favorable structure of the synthesized TiCoSb half-Heusler alloy is explored theoretically and experimentally, and the best structure for thermoelectric conversion is reported. Rietveld refinement of the X-ray diffraction data…

Electronic structures of 13-atom Rh clusters with three possible high-symmetry geometries are studied using the discrete-variational local-spin-density-functional method. The ground state is found to be the icosahedral structure, and a…

Metal chalcogenide is a promising material for studying novel underlying physical phenomena and nanoelectronics applications. Here, we systematically investigate the crystal structure and electronic properties of the AlSe surface alloy on…

Alloying is a powerful tool for tuning materials that facilitates the targeted design of desirable properties for a variety of applications. In this work, we provide a comprehensive investigation of the synthetic accessibility and…

The relaxed geometries and electronic properties of the hydrogenated phases of the Si(111)-7$\times$7 surface are studied using first-principles molecular dynamics. A monohydride phase, with one H per dangling bond adsorbed on the bare…

We investigate the electronic structures and magnetic properties of RbSe and CsTe compounds in CsCl, RS and ZB structures by using first-principles calculation. It is shown that these two compounds exhibit half-metallic ferromagnetism with…

The crystal structures and the physical (magnetic, electrical transport and thermodynamic) properties of the ternary compounds CeRhSi2 and Ce2Rh3Si5 (orthorhombic CeNiSi2- and U2Co3Si5-type structures, respectively) were studied in wide…

The structural and electronic properties of gold decorated Si(335) surface are studied by means of density-functional calculations. The resulting structural model indicates that the Au atoms substitute some of the Si atoms in the middle of…

Structure and composition of iron chalcogenides have a delicate relationship with magnetism and superconductivity. In this report we investigate the iron sulfide layered tetragonal phase (t-FeS), and compare with three-dimensional hexagonal…

We have performed a density functional study of fifteen different structural models of the Si(557)-Au surface reconstruction. Here we present a brief summary of the main structural trends obtained for the more favourable models, focusing…

A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…

We present a theoretical investigation on the electronic structure and properties of radium monochalcogenides, with chalcogens O, S, and Se, as well as the ionic species RaO +/-. Our approach combines fully relativistic and partially…

The presence of strongly correlated superconductivity in Rh17S15 has been recently established. In this work, we compare the normal and superconducting parameters of a single crystal of Rh17S15 with those of a polycrystalline sample of…

First-principles calculations through a FLAPW-GGA method for six possible polymorphs of ruthenium mononitride RuN with various atomic coordination numbers CNs: cubic zinc blende (ZB) and cooperite PtS-like structures with CNs = 4; cubic…

In this work we have applied the recently formulated self-compressed inhomogeneous stabilized jellium model [M. Payami and T. Mahmoodi, Can. J. Phys. {\bf 89}, 967 (2011)] to describe the equilibrium electronic and geometric properties of…

Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…

The rare earth ($R$) tellurides $R_2$Te$_5$ have a crystal structure intermediate between that of $R$Te$_2$ and $R$Te$_3$, consisting of alternating single and double Te planes sandwiched between $R$Te block layers. We have successfully…

Ruthenates comprise an interesting class of materials with a wide range of extremely exciting properties, and thus the discovery of new stable ruthenates remains an active area of investigation. We report the crystal growth and…

We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…