Related papers: Effects of Li doping on H-diffusion in MgH$_2$: a …
We study the behavior of the density of states and the $B_{1g}$ nematic susceptibility extracted from Raman response data across the doping-driven Lifshitz transition comparing the weak and strong interaction cases. Our results were…
We report the electrochemical investigation of 5% Al doped MoS$_2$@rGO composite as a high-performance anode for sodium (Na)-ion batteries. The x-ray diffraction (XRD), Raman spectroscopy and high-resolution transmission electron microscopy…
Clarifying the impact of Fe doping on the structural and superconducting properties of MgB2 is crucial, considering that iron is commonly used as a sheath material for the fabrication of metal-clad MgB2 wires and tapes. To date the effects…
(Al$_x$Ga$_{1{\rm -}x})_2$O$_3$ alloys are frequently used in heterostructures with monoclinic Ga$_2$O$_3$, resulting in a large conduction-band offset, which leads to charge carrier confinement, a property that is desirable for device…
Doping of the ultrawide band gap semicodnctor LiGaO$_2$ ($E_g=5.6$ eV) with N$_2$, NO and O$_2$ molecules placed in either Ga or Li-vacancies is studied using first-principles calculations. These molecular dopants are considered as…
The effect of lithium vacancies in the hexagonal structure of $\alpha-$Li$_3$N, is studied within the framework of density functional theory. Vacancies ($\square$) substituting for lithium in $\alpha-$Li$_2$(Li$_{1-x}\square_x$)N are…
We synthesized a series of V-doped LiFe$_{1-x}$V$_x$As single crystals. The superconducting transition temperature $T_c$ of LiFeAs decreases rapidly at a rate of 7 K per 1\% V. The Hall coefficient of LiFeAs switches from negative to…
Interaction between hydrogen (H) and metals is central to many materials problems of scientific and technological importance. Chief among them is the development of H storage and H-resistant materials. H segregation or trapping at lattice…
Reversible reaction involving Li amide (LiNH$_{2}$) and Li imide (Li$_{2}$NH) is a potential mechanism for hydrogen storage. Recent synchrotron x-ray diffraction experiments [W. I. David et al., J. Am. Chem. Soc. 129, 1594 (2007)] suggest…
Ni-doped MoS$_2$ is a layered material with useful tribological, optoelectronic, and catalytic properties. Experiment and theory on doped MoS$_2$ has focused mostly on monolayers or finite particles: theoretical studies of bulk Ni-doped…
We report density functional calculations of the electronic structure and Fermi surface of the BaFe$_2$As$_2$ and LiFeAs phases including doping via the virtual crystal approximation. The results show that contrary to a rigid band picture,…
Thermodynamics and kinetics of Li, Na, and Mg storage in Ge is studied ab initio. The most stable configurations can consist of tetrahedral, substitutional, or a combination of the two types of sites. In the dilute limit, Li, Na prefer…
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the…
Doping lithium-ion battery electrode materials LiMO$_2$ (M = Co, Ni, Mn) with impurities has been shown to be an effective way to optimize their electrochemical properties. Here, we report a detailed first-principles study of layered oxides…
Using hybrid density functional theory, we address point defects susceptible to cause charge compensation upon Mg doping of GaN. We determine the free energy of formation of the nitrogen vacancy and of several Mg-related defects. The…
We develop a first-principles theoretical approach to doping in field-effect devices. The method allows for calculation of the electronic structure as well as complete structural relaxation in field-effect configuration using…
We study the changes in the Fermi surface with electron doping in the LaFeAsO$_{1-x}$F$_x$ superconductors with density-functional supercell calculations using the linearized augmented planewave (LAPW) method. The supercell calculations…
We investigate the evolution of magnetic properties as a function of hydrogen doping in iron based superconductor LaFeAsO$_{1-x}$H$_x$ using the dynamical mean-field theory combined with the density-functional theory. We find that two…
The electronic structure of Li-doped Ni$_{1-x}$Fe$_x$O has been investigated using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). The Ni $2p$ core-level PES and XAS spectra were not changed by Li doping. In…
Films of all-important compound hafnia (HfO2) can be prepared in an orthorhombic ferroelectric (FE) state that is ideal for applications, e.g. in memories or negative-capacitance field-effect transistors. The origin of this FE state remains…