Related papers: Extrinsic doping in group IV hexagonal-diamond typ…
The band gap engineering of group IV semiconductors has not been well explored theoretically and experimentally, except for SiGe. Recently, GeSn has attracted much attention due to the possibility of obtaining a direct band gap in this…
In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic…
Our density functional theory calculations for Fe_{13-n}M_{n} for M = Sc, Ti, V, Cr, Mn, Co, Ni, and Cu up to n = 4 show that the icosahedral symmetry of Fe13, albeit minor changes in bond lengths, is robust despite doping and is retained…
The magnetic and electrical properties of nitrogen doped diamond system have been studied within the framework of a density functional theoretical approach. Spin-polarised calculations reveal that only the nitrogen doped system with…
First-principles density functional simulations were employed to investigate the geometries, electrical properties, and hyperfine structures of various beryllium-doped diamond configurations, including interstitial (Be$_i$), substitutional…
We present density functional theory calculations of phosphorus dopants in bulk silicon and of several properties relating to their use as spin qubits for quantum computation. Rather than a mixed pseudopotential or a Heitler-London…
Transition metal doping is commonly used for altering the properties of solid-state materials to suit applications in science and technology. Partially filled $d$-shells of transition metal atoms lead to electronic states with diverse…
The atomically precise method has become an important technique to adjust the core of thiolate-protected gold nanoclusters to improve physical and chemical properties. But the doping effect on the structural stability has not been…
Recently there has been much interest in using Group IV elements from the Periodic Table to fabricate and study X$V$ color centers in diamond where X = Si, Ge, Sn, or Pb and $V$ is a carbon vacancy. These Group IV color centers have a…
Density functional theory $(DFT)$ studies show that doping of $3d TM$ atoms into $Mg_4^{0,+} (TMMg_3^{0,+})$ can alter the endothermic nature of molecular hydrogen adsorption on bare $Mg_4^{0,+}$. $H_2$ adsorption on $TMMg_3^{0,+}$ clusters…
Effect of L-threonine (LT) doping on crystalline perfection, second harmonic generation (SHG) efficiency, optical transparency and laser damage threshold (LDT) in potassium dihydrogen phosphate (KDP) crystals grown by slow evaporation…
Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for a number of applications. In this study we used DFT…
The dynamics of interstitial dopants governs the properties of a wide variety of doped crystalline materials. To describe the hopping dynamics of such interstitial impurities, classical approaches often assume that dopant particles do not…
Acceptor and donor doping is a standard for tailoring semiconductors. More recently, doping was adapted to optimize the behavior at ferroelectric domain walls. In contrast to more than a century of research on semiconductors, the impact of…
Hexagonal diamond has been predicted computationally to display extraordinary physical properties including a hardness that exceeds cubic diamond. However, a recent electron microscopy study has shown that so-called hexagonal diamond…
Point defects in semiconductors are becoming central to quantum technologies. They can be used as spin qubits interfacing with photons, which are fundamental for building quantum networks. Currently, the most prominent quantum defect in…
Doping asymmetry is a notable phenomenon with semiconductors and a particularly longstanding challenge limiting the applications of most wide-band-gap semiconductors, which are inherent of spontaneous heavy n- or p-type doping because of…
Metallic dopants have the potential to increase the mechanical strength of polycrystalline metals. These elements are expected to aggregate in regions of lower coordination, such as grain boundaries. At the grain boundaries, they can have a…
Isolated hydrogen and hydrogen pairs in bulk diamond matrix have been studied using density functional theory calculations. The electronic structure and stability of isolated and paired hydrogen defects are investigated at different…
We study the plasmonic properties of coupled noble-metal nanochains in the case of different number of coupled chains and doping by different transition-metal (TM) atoms within the time-dependent density-functional theory (TDDFT) approach.…