Related papers: Structures and Properties of $\beta$-Titanium Dopi…
Properties of transition metal (TM) doped single wall (8,0) SiC nanotube is investigated using first principles density functional theory as implemented within quantum espresso code. The properties studied are electronic, optical, and…
Different element substitution effects in transition metal oxypnictide Re(O$_{1-x}$F$_x$)TAs with Re=La, Ce, Nd, Eu, Gd, Tm, T=Fe, Ni, Ru, were studied. Similar to the La- or Ce-based systems, we found that the pure NdOFeAs shows a strong…
Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…
This research study the sol/gel synthesis of lithium-doped barium stannate titanate BaTi0.89Sn0.11O3 (BTS11) and investigates how varying composition with lithium affect its structural, morphological, ferroelectric, optical, and electrical…
Effect of Ti doping on the electrical transport and magnetic properties of layered Na0.8Co1-xTixO2 compounds has been investigated. The lattice parameters a and c increase with x. A minor amount of Ti doping results in a metal-insulator…
The chemical ordering, electrical, optical, and magnetic properties of $Na_{0.5}Bi_{0.5}TiO_{3}$ (NBT) and 25$\%$ dysprosium doped NBT (DyNBT) were investigated in the framework of first-principles calculations using the full potential…
Applying external strain is an efficient way to manipulate the site preference of dopants in semiconductors, however, the validity of the previous continuum elastic model for the strain influence on the doping forma- tion energy is still…
Structural and electronic properties of pristine and transition metal doped ZnS monolayer are investigated within the framework of density functional theory. The pristine ZnS monolayer is showing direct band gap of about 2.8 eV. The…
The discovery of superconductivity in copper oxide compounds has attracted considerable attention over the past three decades. The high transition temperature in these compounds, exhibiting proximity to an antiferromagnetic order in their…
A family of titanium oxypnictide materials BaTi2Pn2O (Pn = pnictogen) becomes superconducting when a charge and/or spin density wave is suppressed. With hole doping, isovalent doping and pressure, a whole range of tuning parameters is…
We have investigated the effect of transition metal dopants on the local structure of the prototypical 0.75 Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$-0.25 PbTiO$_3$ relaxor ferroelectric. We find that these dopants give rise to very different local…
A comprehensive study of the electronic and structural phase transition from 1T` to Td in the bulk Weyl semimetal Mo1-xWxTe2 at different doping concentrations has been carried out using time-of-flight momentum microscopy (including…
The structural, electrical and magnetic properties of the superconducting ferromagnets, Gd1.4-xDyxCe0.6Sr2RuCu2O10 (x=0-0.6) are systematically investigated as a function of Dy doping and temperature. These compounds are characterised by…
The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…
Mg2NiH4 is a promising hydrogen storage material with fast (de)hydrogenation kinetics. Its hydrogen desorption enthalpy, however, is too large for practical applications. In this paper we study the effects of transition metal doping by…
A highly intriguing aspect in iron-pnictide superconductors is the composition-dependent electronic structure, in particular the question if and how charge carriers are introduced to the system upon substitution of Ba by alkali metals or of…
Transition metal dichalcogenides offer unprecedented versatility to engineer 2D materials with tailored properties to explore novel structural and electronic phase transitions. In this work, we present the atomic-scale evolution of the…
Motivated by the ongoing interest in nitrides as materials for spintronics applications we have studied effects of doping with magnetic transition-metal elements (T=Cr,Mn,Fe,Co and Ni) on the electronic properties of semiconducting scandium…
Transition metal oxide heterostructures often, but by far not always, exhibit strong electronic correlations. State-of-the-art calculations account for these by dynamical mean field theory (DMFT). We discuss the physical situations in which…
This study investigates Mn-Zn ferrites (nominal composition \ce{Mn_{0.5}Zn_{0.5}Fe2O4}, MZF) substituted with tetravalent (\ce{Si^{4+}}), trivalent (\ce{Co^{3+}}), and divalent (\ce{Ca^{2+}}, \ce{Mg^{2+}}, \ce{Sn^{2+}}) ions. We…