Related papers: Native point defects and carbon clusters in 4H-SiC…

We have performed first-principles investigations on the native defects in the full Heusler alloys Co$_2$Ti$Z$ ($Z$ one of the group IV elements Si, Ge, Sn), determining their formation energies and how they influence the transport…

Varying the amounts of silicon and carbon, different composites have been prepared by ball milling of Si, Ni$_{3.4}$Sn$_4$, Al and C. Silicon and carbon contents are varied from 10 to 30 wt.% Si, and 0 to 20 wt.% C. The microstructural and…

Defects in silicon carbide (SiC) have emerged as a favorable platform for optically-active spin-based quantum technologies. Spin qubits exist in specific charge states of these defects, where the ability to control these states can provide…

We investigate the effect of SiC stacking on the 4H-SiC/SiO$_2$ interface, both in the presence and absence of O defects, which appear during thermal oxidation, via first principles calculations. It is known that 4H-SiC(0001) has two…

According to previous interpretations of experimental data, sodium-scandium double-cation borohydride NaSc(BH$_4$)$_4$ crystallizes in the crystallographic space group $Cmcm$ where each sodium (scandium) atom is surrounded by six scandium…

This work presents an in-depth investigation of the properties of complexes composed of hydrogen, silicon or oxygen with carbon, which are major unintentional impurities in undoped GaN. This manuscript is a complement to our previous work…

Defects in semiconductors have in recent years been revealed to have interesting properties in the venture towards quantum technologies. In this regard, silicon carbide has shown great promise as a host for quantum defects. In particular,…

We perform hybrid-density functional calculations to investigate the charged defect formation energy of native point defects in $Mg_2 Si$, $Mg_2 Sn$, and their solid solutions. The band gap correction by hybrid-density functional is found…

Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess,…

We studied the effects of point defects and Hg impurities in the electronic properties of bismuth iodide (Bi$_4$I$_4$). Our transport measurements after annealing at different temperatures show that the resistivity of Bi$_4$I$_4$ depends on…

An extensive search for low-energy lithium defects in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method shows that the four-lithium-atom substitutional point defect is…

We discuss the applicability of the pseudopotential-like self-interaction correction (pSIC) to the study of defect energetics and electronic structure of In2O3. Our results predict that substitutional (at oxygen sites) and interstitial (at…

We present a detailed analysis of the role of native point defects in the antiferromagnetic (AFM) phases of bulk chromium nitride (CrN). We perform first-principles calculations using local spin-density approximation, including local…

We present a study of mechanical, electronic and magnetic properties of two dimensional (2D), monolayer of silicon carbide (SiC) in honeycomb structure and its quasi 1D armchair nanoribbons using first-principles plane wave method. In order…

We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO${_2}$. To this end we perform \textit{ab-initio} calculations of a 48-atom supercell employing the VASP code. In order to…

Spins in solids are cornerstone elements of quantum spintronics. Leading contenders such as defects in diamond, or individual phosphorous dopants in silicon have shown spectacular progress but either miss established nanotechnology or an…

Recent advances in the characterization of hexagonal-diamond silicon (2H-Si) have shown that this material possesses remarkably different structural, electronic, and optical properties as compared to the common cubic-diamond (3C) polytype.…

Spin-active defects in silicon carbide (SiC) are promising quantum light sources for realizing scalable quantum technologies. In different applications, these photoluminescent defects are often placed in a nanostructured host or close to…

Using ab initio calculations based on density-functional theory we have performed a theoretical investigation of substitutional boron and nitrogen impurities in silicon carbide (SiC) nanoribbons. We have considered hydrogen terminated SiC…

Silicon carbide (SiC) has become a key player in realization of scalable quantum technologies due to its ability to host optically addressable spin qubits and wafer-size samples. Here, we have demonstrated optically detected magnetic…