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The structure of Nd$_{1-x}$Pb$_{x}$MnO$_{3}$ crystals is determined by single crystal X-ray diffraction. Substitution of Pb at the Nd site results in structural phase change from tetragonal (x = 0.25) to cubic (x = 0.37). These changes are…

We present results of density-functional calculations on the magnetic properties of Cr, Mn, Fe and Co nano-clusters (1 to 9 atoms large) supported on Cu(001) and Cu(111). The inter-atomic exchange coupling is found to depend on competing…

C$_3$N$_4$ is a recently discovered phase of carbon nitrides with the tetragonal crystal structure [D.Laniel $\textit{et al.}$, Adv. Mater. 2023, 2308030] that is stable at ambient conditions. C$_3$N$_4$ is a semiconductor exhibiting…

We present a comprehensive density functional theory (DFT) study of Mo-doped silver clusters Ag$_n$Mo ($n=1$-14), focusing on their structural, electronic, and bonding properties. Global optimization reveals an evolution from planar and…

Using angle-resolved photoemission spectroscopy, we studied the electronic structure of NaFe$_{1-x}$Co$_x$As from an optimally doped superconducting compound ($x=0.028$) to a heavily overdoped non-superconducting one ($x=0.109$). Similar to…

The structure, binding energy, magnetic moments and electronic structure of FemIrn clusters are investigated using state of the art density functional theory techniques. Fully unconstrained structural relaxations are undertaken by…

We have studied the crystal and magnetic structures of Fe-doped hexagonal manganites LuMn1-xFexO3 (x = 0, 0.1, 0.2, and 0.3) by using bulk magnetization and neutron powder diffraction methods. The samples crystalize consistently in a…

Despite the highly porous nature with significantly large surface area, metal organic frameworks (MOFs) can be hardly used in electronic, and optoelectronic devices due to their extremely poor electrical conductivity. Therefore, the study…

Half-metallic antiferromagnets are the ideal materials for spintronic applications since their zero magnetization leads to lower stray fields and thus tiny energy losses. Starting from the Mn$_2$VAl and Mn$_2$VSi alloys we substitute Co or…

The size-dependent electronic, structural, magnetic and vibrational properties of small pure cop- per and silver clusters and their alloys with one and two palladium atoms are studied by using full-potential all-electron density functional…

Bi$_2$Se$_3$ is one of the most promising topological insulators, but it suffers from intrinsic n-doping due to Se-vacancies, which shifts the Fermi level into the bulk conduction band, leading to topologically trivial carriers. Recently it…

The layered material Mn$_3$Si$_2$Te$_6$, with alternating stacking honeycomb and triangular layers, is attracting considerable attention due to its rich physical properties. Here, using density functional theory and classical Monte Carlo…

Study and comparison of over 30 examples of electron doped BaFe2As2 for transition metal (TM) = Co, Ni, Cu, and (Co/Cu mixtures) have lead to an understanding that the suppression of the structural/antiferromagnetic phase transition to low…

The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…

Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements. We find…

Controlling doping is essential for a successful integration of semiconductor materials into device technologies. However, the assessment of doping levels and the distribution of charge carriers in carbon nanotubes or other nanoscale…

We investigate the nature of the electronic ground state and electron-lattice couplings for doped chains of CuO_4 plaquettes or CuO_6 octahedra. The undoped configuration implies here Cu 3d^9 and O 2p^6 formal valence states. The results of…

We study the stability, electrical properties, and magnetic properties of MSi2N4 (M = Cr, Mn, Fe, and Co) monolayers based on the density functional theory.

Using the low-energy effective field theory for magnons and holes -- the condensed matter analog of baryon chiral perturbation theory for pions and nucleons in QCD -- we study different phases of doped antiferromagnets. We systematically…

Carbon nanotubes are one-dimensional and very narrow. These obvious facts imply that under doping with boron and nitrogen, microscopic doping inhomogeneity is much more important than for bulk semiconductors. We consider the possibility of…