Related papers: Structural, Bonding, and Optical Properties of B$_…

Density-functional theory based global geometry optimization is employed to systematically scrutinize the possibility of multi-doping of hydrogenated Si clusters in order to achieve high spin states beyond the septet limit of a single-atom…

We present detailed first-principles calculations for the normal state electronic properties of the high T$_C$ superconductor Bi$_2$Sr$_2$CaCu$_2$O$_8$, by means of the linearized augmented plane wave (LAPW) method within the framework of…

In this article, we present our results on bilayers assembled upon strategic placement of Cd$_6$Se$_6$ clusters. These bilayers are studied for their stability and electronic structure with the help of density functional theory and are…

Ultrananocrystalline diamond/hydrogenated amorphous carbon composite thin films synthesized via coaxial arc plasma possess a marked structural feature of diamond grains embedded in an amorphous carbon and a hydrogenated amorphous carbon…

This paper contains both recently published and original results concerning the electronic structure, bonding and relevant properties of (Mg-Al)B2. We analyse the electronic structure formation of bulk and surface states, study the nuclear…

Motivated by the recent synthesis of Ba$_2$CuO$_{3+\delta}$ (BCO), a high temperature superconducting cuprate with putative $d_{3z^2-r^2}$ ground state symmetry, we investigated its electronic structure by means of Cu $L_3$ x-ray absorption…

Borophene is a two-dimensional material made out of boron atoms only. It exhibits polymorphism and different allotropes can be studied in terms of a rigid electronic structure, where only the occupation of the states change with the respect…

We here study electronic structure and magnetic properties of bcc Co$_{x}$Fe$_{1-x}$, Cr$_{x}$Fe$_{1-x}$ and Mn$_{x}$Fe$_{1-x}$ in their ferromagnetic phases using Augmented Space Recursion technique coupled with tight-binding linearized…

Analysis of the electronic state of the CuO2 planes of high-Tc materials has been performed with special regard to the influence of the Coulomb interactions separated after moments. Different symmetry breaking effects were revealed. A…

In the framework of density functional theory, the structural and magnetic properties of Fe$_{100-x}$Al$_x$ alloys (${5 \leq x \leq 25}$~at.\%) with the different structural order are investigated. Using the Korringa-Kohn-Rostoker Green's…

We present the first ab initio study of the geometry, electronic structure, charged states, bonding and vibrational modes of the recently synthesized fullerene-like As@Ni12@As20 cluster which has icosahedral point symmetry [Science, 300,…

Substitutional tungsten doping of VO$_{\text{2}}$ thin films and its effect on the metal-to-insulator transition are investigated by means of X-ray diffraction, Cs-corrected scanning transmission electron microscope (STEM) and ab-initio…

Quaternary Heusler alloys Co$_2$Cr$_{1-x}$Fe$_{x}$Al with varying Cr to Fe ratio $x$ were investigated experimentally and theoretically. The electronic structure and spectroscopic properties were calculated using the full relativistic…

The structural properties of the uranium-encapsulated nano-cage U@Au14 are predicted using density functional theory. The presence of the uranium atom makes the Au14 structure more stable than the empty Au14-cage, with a triplet ground…

Charge transfer from a metal substrate stabilizes honeycomb borophene, whose electron deficit would otherwise spoil the hexagonal order of a $\pi$-bonded 2D atomic network. However, the coupling between the substrate and the boron overlayer…

We present a first-principles analysis of the wurtzite pseudo-ternary (Al,Sc,B)N to elucidate the structural origin of a decoupling between stiffness $C_{33}$ and piezoelectric response $e_{33}$ upon boron incorporation, using DFT-relaxed…

In [Phys. Rev. B 107, 094433 (2023)], Deng et al. have proposed an electron-muon correlation functional within the context of the two-component density functional theory (TC-DFT) for crystals/molecules containing positively charged muons.…

We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…

Combining the bond-order-length-strength (BOLS) and bonding and binding energy (BB) models with density functional theory (DFT) calculations, we studied the atomic bonding and binding energy behavior of Bi atoms adsorbed on the Li(110)…

The local electronic structures of La2CuO4, three members of the Yttrium-family (YBa2Cu3O6, YBa2Cu3O7, and YBa2Cu4O8), and to some extent of Nd2CuO4 have been determined using all-electron ab-initio cluster calculations for clusters…