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The search for room-temperature superconductors has been a long-standing goal in condensed matter physics. In this study, we investigate the electronic and geometric properties of lead apatite with and without Cu doped within the frame work…
We report here on the electronic structure of electron-doped half-metallic ferromagnetic perovskites such Sr$_{2-x}$La$_x$FeMoO$_6$ ($x$=0-0.6) as obtained from high-resolved valence-band photoemission spectroscopy (PES). By comparing the…
We consider the three-dimensional spin-orbit-coupled Luttinger semimetal of "spin" $3/2$ particles in presence of weak attractive interaction in the $l=1$ (p-wave) channel, and determine the low-temperature phase diagram for both particle-…
Surface electronic properties of undoped hydrogen terminated diamond covered with adsorbates or in electrolyte solutions are summarized. The formation of a conductive layer at the surface of diamond is discussed based on Hall effect,…
The full three dimensional dispersion of the pi-bands, Fermi velocities and effective masses are measured with angle resolved photoemission spectroscopy and compared to first-principles calculations. The band structure by density-functional…
A summary of photo- and electrochemical surface modifications applied on single-crystalline chemical vapor deposition (CVD) diamond films is given. The covalently bonded formation of amine- and phenyl-linker molecule layers are…
The effects of doping on a one-dimensional wire in a charge density wave state are studied using the density-matrix renormalization group method. We show that for a finite number of extra electrons the ground state becomes conducting but…
We study the hydrogen effect on the electronic, magnetic and optical properties of Cu$_2$O in presence of different dopants (Na, Li and Ti). The electronic properties calculations show that hydrogen changes the conductivity of Cu$_2$O from…
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the…
Doping lithium-ion battery electrode materials LiMO$_2$ (M = Co, Ni, Mn) with impurities has been shown to be an effective way to optimize their electrochemical properties. Here, we report a detailed first-principles study of layered oxides…
We study a recently proposed quantum dimer model for the pseudogap metal state of the cuprates. The model contains bosonic dimers, representing a spin-singlet valence bond between a pair of electrons, and fermionic dimers, representing a…
Boron-doped diamond crystals (BDD, C$_{1-x}$B$_{x}$) exhibit exceptional mechanical strength, electronic tunability, and resistance to radiation damage. This makes them promising materials for use in gamma-ray crystal-based light sources.…
Polar metals are rare because free carriers in metals screen electrostatic potential and eliminate internal dipoles. Degenerate doped ferroelectrics may create an approximate polar metallic phase. We use first-principles calculations to…
We investigate the electronic and magnetic properties of copper-doped Pb$_{10}$(PO$_4$)$_6$O using a combination of density functional theory and many-body perturbation theory. The flat half-filled electronic band at the Fermi level is…
Novel imaging methods show that the mobile dopants in optimum doped La$_2$CuO$_{4+y}$ (LCO) get self-organized, instead of randomly distributed. Rigid-band models fail because of ordering of dopants and supercell calculations are required…
Homoepitaxial diamond layers doped with boron in the 10^20-10^21 /cm3 range are shown to be type II superconductors with sharp transitions (~0.2K) at temperatures increasing from 0 to 2.1 K with boron contents. The critical concentration…
A comparative study of wurtzite ZnO doped by rare earth elements (Tm, Yb, Ce) have been investigated using density functional theory (DFT) based on the full-potential linearized augmented plane wave orbital (FP-LAPW) method, as implemented…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
The density-of-states at the Fermi energy, $N(E_F)$, is low in doped superconducting semiconductors and high-$T_C$ cuprates. This contrasts with the common view that superconductivity requires a large electron-boson coupling $\lambda$ and…
Recently, Sodini et al. (2024) presented a sample of OI damped Lyman-$\alpha$ absorption system (DLA) analogs at $z\sim6$ that contain possible chemical signatures of Population III (Pop III) stars. In this paper, we use an N-body…