Related papers: Doping Li-rich cathode material Li$_2$MnO$_3$: Int…
The electronic structure of interfaces between YBa$_2$Cu$_3$O$_6$ and SrTiO$_3$ is studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA+U). We find a metallic state in cuprate/titanate…
The effect of doping of cubic boron nitride with beryllium, silicon, sulfur and magnesium on the lattice parameters, electrical conductivity and EPR spectra has been studied. It is established that the degree of doping increases…
Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…
Copper and Nickel impurities have been doped into the iron pnictide superconductor Ba0.6K0.4Fe2As2. Resistivity measurements reveal that Cu and Ni impurities suppress superconducting transition temperature T_c with rates of \Delta T_c/Cu-1%…
Modulation-doped oxide two-dimensional electron gas (2DEG) formed at the LaMnO3 (LMO) buffered disorderd-LaAlO3/SrTiO3 (d-LAO/LMO/STO) heterointerface, provides new opportunities for electronics as well as quantum physics. Herein, we…
First-principles band structure investigations of the electronic, optical and magnetic properties of Mo-doped In$_2$O$_3$ reveal the vital role of magnetic interactions in determining both the electrical conductivity and the Burstein-Moss…
The properties of $\mathrm{MoS_2}$ can be tuned or optimized through doping. In particular, Ni doping has been shown to improve the performance of $\mathrm{MoS_2}$ for various applications, including catalysis and tribology. To enable…
Layered oxides exhibit high ionic mobility and chemical flexibility, attracting interest as cathode materials for lithium-ion batteries and the pairing of hydrogen production and carbon capture. Recently, layered oxides emerged as highly…
Mn ions' doping site and valence were studied in PbTiO$_{3}$ (PT) with the native vacancy defects by the first-principles calculations. Firstly, the native vacancy defects of Pb, O and Ti in PT were investigated and it was found that Pb…
We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties.…
We have investigated the influence of B - site doping on the crystal and magnetic structure in $La_{0.5}Ca_{0.5}Mn_{1-x}B_{x}O_{3}$ (B= Fe, Ru, Al and Ga) compounds using neutron diffraction, SANS, magnetization and resistivity techniques.…
Modulating electronic structure of monolayer transition metal dichalcogenides (TMDCs) is important for many applications and doping is an effective way towards this goal, yet is challenging to control. Here we report the in-situ…
The Mott transistor is a paradigm for a new class of electronic devices---often referred to by the term Mottronics---, which are based on charge correlations between the electrons. Since correlation-induced insulating phases of most oxide…
The ABO3 type charge-ordered antiferromagnetic Nd0.50Ca0.50MnO3 (NCMO) manganite is doped at A-site by 3 % of Ba2+ for Ca2+. The resulting system, Nd0.50Ca0.47Ba0.03MnO3 (NCBMO), is studied for the effects of Ba doping on the magnetic and…
Herein, we performed ab initio screening to identify the best doping of LiNiO2 to achieve improved cycle performance in lithium ion batteries. The interlayer interaction that dominates the c-axis contraction and overall performance was…
Geometrically frustrated magnetism has attracted tremendous attention while chemical doping has been utilized as an important tool to probe frustrated magnetism in various systems. Here we perform a systematic study by doping non-magnetic…
We present a systematic study of the electronic structure in A-site ordered manganites as function of doping and temperature. The energy dependencies observed with soft x-ray resonant diffraction (SXRD) at the Mn L_{2,3} edges are compared…
We report the success in introducing Mn into (Li1-xFex)OHFe1-ySe superconducting crystals by applying two different hydrothermal routes, ion exchange (1-Step) and ion release/introduction (2-Step). The micro-region x-ray diffraction and…
The performances of lithium-ion batteries are set by the electrodes materials capacity to exchange lithium ions and electrons faster and reversibly. To this goal Ni-rich layered metal oxides, especially LiNiO2, are attractive electrode…
The effects of partial substitution of Cu and Co for Ni in the intermetallic perovskite superconductor MgCNi3 are reported. Calculation of the expected electronic density of states suggests that electron (Cu) and hole (Co) doping should…