Related papers: Be and Be-related impurities in diamond: density f…
Basal-plane dislocations (BPDs) pose a great challenge to the reliability of bipolar power devices based on the 4H silicon carbide (4H-SiC). It is well established that heavy nitrogen (N) doping promotes the conversion of BPDs to threading…
Using density functional theory, we investigate the structure of mixed $^3$He$_{N_3}$-$^4$He$_{N_4}$ droplets with an embedded impurity (Xe atom or HCN molecule) which pins a quantized vortex line. We find that the…
Boron forms a wide variety of compounds with alkaline earth elements due to its unique bonding characteristics. Among these, binary compounds of Be and B display particularly rich structural diversity, attributed to the small atomic size of…
We use density-functional theoretical methods to examine the recent prediction, based on a mean-field solution of the Zener model, that diamond doped by Mn (with spin S=5/2) would be a dilute magnetic semiconductor that remains…
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…
Advanced theoretical investigations are crucial for understanding the structural growth mechanisms, optoelectronic properties, and photocatalytic activity of photoelectrodes for efficient photoelectrochemical water splitting. In this work,…
We present a Hamiltonian in real space which is well suited to study numerically the behavior of holes introduced in III-V semiconductors by Mn doping when the III$^{3+}$ ion is replaced by Mn$^{2+}$. We consider the actual lattice with the…
We present a study of beryllium (Be) abundances in a large sample of field solar-type dwarfs and sub-giants spanning a large range of effective temperatures. The analysis shows that Be is severely depleted for F stars, as expected by the…
The structure, magnetic and martensitic properties of Fe doped Ni-Mn-In magnetic shape memory alloys have been studied by differential scanning calorimetry, magnetization, resistivity, X-ray diffraction (XRD) and EXAFS. While…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
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…
The beginning of the application of the method of interacting configurations in the complex number representation to the compound atomic systems has been presented. The spectroscopic characteristics of the Be atom in the problem of the…
We report a detailed first-principles study of doping in Li$_2$MnO$_3$, in both the dilute doping limit and heavy doping, using hybrid density-functional calculations. We find that Al, Fe, Mo, and Ru impurities are energetically most…
Cu$_3$SbSe$_4$ is a promising thermoelectric material due to high thermopower ($>400\ \mu$V/K) at 300K and higher. Although it has a simple crystal structure derived from zinc blende structure, previous work has shown that the physics of…
The chemical composition of the Sun is still a highly controversial issue. No solar model has yet been able to simultaneously reproduce the solar lithium and beryllium abundances, along with helioseismic results, including the rotation…
The silicon-vacancy (SiV) and nitrogen-vacancy (NV) centers in diamond are commonly regarded as prototypical defects for solid-state quantum information processing. Here we show that when silicon and nitrogen are simultaneously introduced…
Theoretically, the relative change of the Heisenberg-type nearest-neighbor coupling $J_1$ and next-nearest-neighbor coupling $J_2$ in the face-centered-cubic lattice can give rise to three main antiferromagnetic orderings of type-I,…
The low-lying structure of $^{13}$Be has remained an enigma for decades. Despite numerous experimental and theoretical studies, large inconsistencies remain. Being both unbound, and one neutron away from $^{14}$Be, the heaviest bound…
Density functional theory is used to systematically study the electronic and magnetic properties of doped MoS$_2$ monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional…
The future of spintronic and semiconductor applications demands materials with tailored electronic and magnetic properties. This study uses density functional theory to investigate the electronic structure of the half-metallic compound…