Related papers: Electronic structure of clusters (LiBC)_n: n=1, 2,…
We use ab initio pseudopotential total energy calculations with a plane wave basis set to investigate the structural energetics of various phases of polymorphic NbN. Particular attention is given to its recently discovered superconducting…
A theoretical study of the structure formation observed very recently [Phys. Rev. Lett. 90, 128303 (2003)] in binary colloids is presented. In our model solely the dipole-dipole interaction of the particles is considered,…
In this work, results of {\it ab-initio} band structure calculations for $A_2BC$ Heusler compounds that have $A$ and $B$ sites occupied by transition metals and $C$ by a main group element are presented. This class of materials includes…
Defect qubits in 4H-SiC are outstanding candidates for numerous applications in the rapidly emerging field of quantum technology. Carbon clusters can act as emission sources that may appear after thermal oxidation of 4H-SiC or during…
The nuclear structures of $^7$Li($\alpha+n+n+p$) and $^7$Be($\alpha+p+p+n$) are studied within the microscopic cluster model, in which the clustering fragments e.g., triton, $^3$He, and even the single nucleons around the core are studied…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…
The structural properties of MgB2 superconductors have been analyzed by means of convergent-beam electron diffraction, high-resolution transmission-electron microscopy, and theoretical simulations. The MgB2 crystal has been identified to…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…
We have performed systematic first principles study of the electronic structure and band topology properties of $LnPn$ compounds ($Ln$=Ce, Pr, Gd, Sm, Yb; $Pn$=Sb, Bi). Assuming the $f$-electrons are well localized in these materials, both…
Superfluidity in coupled electron-hole sheets of bilayer graphene is predicted here to be multicomponent because of the conduction and valence bands. We investigate the superfluid crossover properties as functions of the tunable carrier…
A comprehensive study on the relative structural stability of various nanostructures of carbon clusters (including fullerenes, cages, onions, icosahedral clusters, bucky-diamond clusters, spherically bulk terminated clusters, and clusters…
The CuO-planes of high-T_c superconductors were found to consist of geometric stripes with alternating superconducting and antiferromagnetic areas. Here we will investigate the repulsive Hubbard model of striped clusters as a possible…
Ab initio Perturbed Ion (PI) calculations are reported for neutral stoichiometric (MgO)n clusters (n<14). An extensive number of isomer structures was identified and studied. For the isomers of (MgO)n (n<8) clusters, a full geometrical…
Manipulating the way in which colloidal particles self-organise is a central challenge in the design of functional soft materials. Meeting this challenge requires the use of building blocks that interact with one another in a highly…
With a view to gain an understanding about the alloying tendency of bimetallic nano alloy clusters of isoelectronics constituents, we studied the structural and mixing behaviors of Mn$_m$Tc$_n$ alloy clusters with $m+n =$13 for all possible…
Tight-binding molecular dynamics (TBMD) is used to study the structural and electronic properties of silver clusters. The ground state structures of Ag clusters up to 21 atoms are optimized via TBMD combined with genetic algorithm (GA). The…
We examine the favoured cluster structures for two new potentials, which both behave as monatomic model glass-formers in bulk. We find that the oscillations in the interatomic potential lead to global minima that are non-compact…
Surface probes such as scanning tunneling microscopy (STM) have detected complex patterns at the nanoscale, indicative of electronic inhomogeneity, in a variety of high temperature superconductors. In cuprates, the pattern formation is…
Experimental and theoretical studies of the unoccupied electronic structure of CaCu2O3 single crystals have been performed using polarization-dependent x-ray absorption spectroscopy and band structure calculations. The measured hole…