相关论文: First principles calculation of lithium-phosphorus…

The $\pi$-electronic structure of graphene in the presence of a modulated electric potential is investigated by the tight-binding model. The low-energy electronic properties are strongly affected by the period and field strength. Such a…

The one-particle density of states (1P-DOS) in a system with localized electron states vanishes at the Fermi level due to the Coulomb interaction between electrons. Derivation of the Coulomb gap uses stability criteria of the ground state.…

We study the electronic densities of states (DOS) of strongly disordered superconducting thin films of TiN. We find, using Scanning Tunneling Microscopy (STM) that the DOS decreases towards the Fermi level in the normal phase obtained by…

The electronic and magnetic properties of neutral substitutional transition-metal dopants in dia- mond are calculated within density functional theory using the generalized gradient approximation to the exchange-correlation potential. Ti…

We built graphene nanoflakes doped or not with $C$ atoms in the $sp^3$ hybridization or with $Si$ atoms. These nanoflakes are isolated, i.e. are not connected to any object (substrate or junction). We used a modified tight binding method to…

The recent report of superconductivity in the Cu-doped PbPO compound stimulates the extensive researches on its physical properties. Herein, the detailed atomic and electronic structures of this compound are investigated, which are the…

In this study, we explore lithium-doped stable molecular hydrogen structures by performing first-principles crystal structure searches across varying compositions in the Li-H system under high pressure. Our search reveals a cubic phase of…

The ground state (GS) properties of the quasi-one-dimensional $AB_2$ Hubbard model are investigated taking the effects of charge and spin quantum fluctuations on equal footing. In the strong-coupling regime, we derive a low-energy…

We demonstrate simultaneous quantisation of conduction band (CB) and valence band (VB) states in silicon using ultra-shallow, high density, phosphorus doping profiles (so-called Si:P $\delta$-layers). We show that, in addition to the well…

Diamond is an excellent band insulator. However, boron (B) doping is known to induce superconductivity. We present two interesting effects in superconducting B doped diamond (BDD) thin films: i) Wohlleben effect (paramagnetic Meissner…

Using first principle calculations, we examine the sequence of phases in electron doped dichalcogenides, such as recently realized in field-gated MoS$_2$. Upon increasing the electron doping level, we observe a succession of semiconducting,…

In our paper (W\"olfle and Balatsky, Phys. Rev. B 98, 104505 (2018)) we presented a microscopic theory of superconductivity for doped SrTiO$_{3}$ by proposing two pairing mechanisms acting simultaneously with relative strength depending on…

We investigate the density of states (DOS) near the Fermi energy of one-dimensional spin-polarized electron systems in the quantum regime where the localization length is comparable to or larger than the inter-particle distance. The Wigner…

Successful doping of single-layer transition metal dichalcogenides (TMDs) remains a formidable barrier to their incorporation into a range of technologies. We use density functional theory to study doping of molybdenum and tungsten…

The repercussions of an inaccurate account of electronic states near the Fermi level EF by hybrid functionals in predicting several important metallic properties are investigated. The diffculties in- clude a vanishing or severely suppressed…

A combined density and first-order reduced-density-matrix (1RDM) functional method is proposed for the calculation of potential energy curves (PECs) of molecular multibond dissociation. Its 1RDM functional part, a pair density functional,…

Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which…

A series of calculations on MgB2 and related isoelectronic systems indicates that the layer of Mg(2+) ions lowers the non-bonding B "pi" (p_z) bands relative to the bonding "sigma" (sp_xp_y) bands compared to graphite, causing sigma --> pi…

Electronic transport in highly doped but still insulating silicon at low temperatures is dominated by hopping between localized states; it serves as a model system of a disordered solid for which the electronic interaction can be…

The band structures of ordered and thermally disordered Li$_2$Mo$_{12}$O$_{34}$ are calculated by use of ab-initio DFT-LMTO method. The unusual, very 1-dimensional band dispersion obtained in previous band calculations is confirmed for the…