Related papers: Doping icosahedral Fe$_{13}$ with 3d transition el…
We study magnetic properties of NdFe$_{11}$Ti$X$, where $X$=B, C, N, O, and F, by using the first-principles calculation based on the density functional theory. Its parent compound NdFe$_{11}$Ti has the ThMn$_{12}$ structure, which has the…
The conductivity of carbon nanotube (CNT) networks can be improved markedly by doping with nitric acid. In the present work, CNTs and junctions of CNTs functionalized with NO$_3$ molecules are investigated to understand the microscopic…
Neutron diffraction and magnetic susceptibility studies of orthorhombic single crystal {\Ksub} confirm the three dimensional (3D) C-type antiferromagnetic (AFM) ordering of the Mn$^{2+}$ moments at $T_{\rm N}=305 \pm 3$ K which is slightly…
The electronic structure, magnetic properties and phase formation of hexagonal ferromagnetic Fe$_{3}$Sn-based alloys have been studied from first principles and by experiment. The pristine Fe$_{3}$Sn compound is known to fulfill all the…
The recent discovery of high thermoelectric performance in Mg$_3$Sb$_2$ has been critically enabled by the success in $n$-type doping of this material, which is achieved under Mg-rich growth conditions, typically with chalcogens (Se, Te) as…
The hexagonal multiferroic oxide YMnO$_3$ has demonstrated applications in various fields and is widely researched due to its interesting properties. Since Mn(3d)--O(2p) interactions predominate close to the Fermi level, doping in the…
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…
We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…
A combined experimental and theoretical study of doping individual Fe atoms into Bi2Se3 is presented. It is shown through a scanning tunneling microscopy study that single Fe atoms initially located at hollow sites on top of the surface…
Single dopings of Mn and Fe in Si are investigated using 8-, 64-, and 216-atom supercells and a first-principles method based on density functional theory. Between the two transition metal elements (TMEs), atom sizes play an essential role…
Cluster dynamical mean field calculations based on 2, 4, 8 and 16 site clusters are used to analyze the doping-driven metal-insulator transition in the two dimensional Hubbard model. Comparison of results obtained on different clusters…
Density-functional theory based global geometry optimization is employed to systematically scrutinize the possibility of multi-doping of hydrogenated Si clusters in order to achieve high spin states beyond the septet limit of a single-atom…
Recent experiments on Mn-doped ZnS nanocrystals have shown unusual magnetization properties. We describe a nearest-neighbor Heisenberg exchange model for calculating the magnetization ratios of these antiferromagnetically doped crystals, in…
We use computational screening to systematically investigate the use of transition metal doped carbon nanotubes for chemical gas sensing. For a set of relevant target molecules (CO, NH3, H2S) and the main components of air (N2, O2, H2O), we…
Understanding the magnetic properties of the various Mn doping configurations that can be encountered in $2H$-MoS$_2$ monolayer could be beneficial for its use in spintronics. Using density functional theory plus Hubbard U (DFT$+$U)…
We investigate the electronic structure of nickelate superconductor NdNiO2 upon hole doping, by means of density-functional theory and dynamical mean-field theory. We demonstrate the strong intrinsic hybridization between strongly…
We performed density functional theory calculations on heterostructures of single layers of hexagonal BN and MoS$_2$ to assess the effect of doping in the BN sheet and of interstitial Na atoms on the electronic properties of the adjacent…
Ferrite nanocrystals are interesting material due to their rich physical properties. Here we add nonmagnetic dopants Zn and Cu to nickel ferrite nanocrystals, Ni1-xMxFe2O4 (0<=x<=1, M{\in}{Cu, Zn}), and characterize how relevant properties…
The phosphorus-doped single wall carbon nanotube (PSWCNT) is studied by using First-Principle methods based on Density Function Theory (DFT). The formation energy, total energy, band structure, geometry structure and density of states are…
We use hybrid density functional calculations to assess n-type doping in monoclinic (Al$_x$Ga$_{1-x}$)$_2$O$_3$ alloys. We focus on Si, the most promising donor dopant, and study the structural properties, formation energies and…