Related papers: Dopant-vacancy binding effects in Li-doped magnesi…
Using first-principle density functional theory, we investigated the hydrogen storage capacity of Li functionalized adamantane. We showed that if one of the acidic hydrogen atoms of adamantane is replaced by Li/Li+, the resulting complex is…
We use the ab initio local-density approximation (LDA) to study of exchange interactions and Tc of Ga1−xMnxAs grown in digitally doped structures. We analyze the crystallographic dependence of exchange interactions predicted by the…
Dilute magnetic semiconductors (DMS) are nonmagnetic semiconductors doped with magnetic transition metals. The recently discovered DMS material (Ba$_{1-x}$K$_{x}$)(Zn$_{1-y}$Mn$_{y}$)$_{2}$As$_{2}$ offers a unique and versatile control of…
The structure, lattice dynamics and mechanical properties of the magnesium hydroxide have been investigated with static density functional theory calculations as well as \it {ab initio} molecular dynamics. The hypothesis of a superstructure…
Using first-principles calculations, we perform a search for high-capacity hydrogen storage media based on individually dispersed calcium atoms on doped or defective carbon nanotubes. We find that up to six H2 molecules can bind to a Ca…
Two-dimensional (2D) Janus transitional metal dichalcogenides (TMDCs) have great potential for photocatalytic water splitting due to their novel properties induced by the unique out-of-plane asymmetric structures. Here, we systematically…
We report the preparation of Mg1-xLixB2 compounds. Nearly single phased samples were obtained for x<0.3. The in-plane lattice parameter a decreases with Li doping, while the lattice parameter c does not show obvious change. The…
We prepared a series of Mg_{1-x}(AlLi)_{x}B_2 samples with 0≤x≤0.45 in order to compensate with Li the electron doping induced by Al. Structural characterization by means of neutron and X-ray diffraction confirms that Li enters…
Elucidating the nature of the large, non-saturating magnetoresistance in WTe2 is a significant step in functionalizing this phenomenon for applications. Here, Mo, Re, and Ta doped WTe2 are compared to determine whether isovalent and…
In LiNiO2, the Ni3+ ions, with S=1/2 and twofold orbital degeneracy, are arranged on a trian- gular lattice. Using muon spin relaxation (MuSR) and electron spin resonance (ESR), we show that magnesium doping does not stabilize any magnetic…
(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…
Recently, an intriguing doping dependence of the exchange energies in the bilayer manganites $La_{2-2x}Sr_{1+2x}Mn_2O_7$ has been observed in the neutron scattering experiments. The intra-layer exchange only weakly changed with doping while…
A promising material for hydrogen storage at room temperature-Al doped graphene was proposed theoretically by using density functional theory calculation. Hydrogen storage capacity of 5.13 wt% was predicted at T = 300 K and P = 0.1 Gpa with…
Biological water is an ionic solution containing both monovalent and divalent ions. However, the effects of divalent ions on the dynamics of biological water remain largely unknown. Here, we investigate how the transport dynamics of water…
In this paper we report studies on the correlation between the presence and distribution of cation vacancies in doped manganites (La,M)MnO3+delta (where M = Na, Ca) and their magnetic properties. Results indicate that cation vacancies are…
Controlling electronic population through chemical doping is one way to tip the balance between competing phases in materials with strong electronic correlations. Vanadium dioxide exhibits a first-order phase transition at around 338 K…
Various clathrate superhydride superconductors have been found to possess hydrogen deficiency in experimental samples, while their impacts on superconductivity are often neglected. In this study, we investigate the superconductivity of…
We report accurate energetics of defects introduced in GaN on doping with divalent metals, focussing on the technologically important case of Mg doping, using a model which takes into consideration both the effect of hole localisation and…
Recent reports reveal that isothermal chemical doping of hydrogen in correlated complex oxides such as perovskite nickelates (e.g. NdNiO3) can induce a metal-to-insulator transition (MIT) without the need for temperature modulation. In this…
The motion of dopants in magnetic spin lattices has received tremendous attention for at least four decades due to its connection to high-temperature superconductivity. Despite these efforts, we lack a complete understanding of their…