相关论文: First-Principles Study of Recombination-Enhanced M…

We present density-functional-theory calculations which provide a microscopic picture of the recombination-enhanced migration of interstitial Mg in GaN. We determine stable structures and migration pathways with accurate HSE approximation…

The minimum energy paths for the migration of interstitial Mg in wurtzite GaN are studied through density functional calculations. The study also comprises Li, Na, and Be dopants to examine the dependence on size and charge of the dopant…

A possible mechanism for the resistive switching observed experimentally in Fe/MgO/V/Fe junctions is presented. Ab initio total energy calculations within the local density approximation and pseudopotential theory shows that by moving the…

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…

We present ab initio calculations of total energies of Mn atoms in various interstitial positions. The calculations are performed by the full-potential linearized plane-wave method. The minimum energy is found for tetrahedral T(As4)…

The ab initio electronic structure calculations of the Ni$_{2}$MnGa The alloy indicate that the orthorhombic 4O structure exhibits the lowest energy compared to all known martensitic structures. The 4O structure is formed by nanotwin double…

We employ a kinetic-exchange tight-binding model to calculate the magnetic interaction and anisotropy energies of a pair of substitutional Mn atoms in GaAs as a function of their separation distance and direction. We find that the most…

We investigate relative stability, structural properties and electronic structure of various modulated martensites of the magnetic shape memory alloy Mn$_{2}$NiGa by means of density functional theory. We observe that the instability in the…

Using SIEST-ART, a combination of the local-basis \textit{ab-initio} program SIESTA and the activation-relaxation technique (ART nouveau) we study the diffusion mechanisms of the gallium vacancy in GaAs. Vacancies are found to diffuse to…

The ongoing search for high voltage positive electrode materials for Mg batteries has been primarily hampered by poor Mg mobility in bulk oxide frameworks. Motivated by the presence of Mo$_3$ clusters that can facilitate charge…

A density functional study is presented of the interstitial Zn$_i$, Ge$_i$, and N$_i$ in ZnGeN$_2$. Corrections to the band gap are included by means of the LDA+U method. The Zn and Ge interstitials are both found to strongly prefer the…

While most calculations on the properties of the ferromagnetic semiconductor GaAs:Mn have focussed on isolated Mn substituting the Ga site (Mn$_{Ga}$), we investigate here whether alternate lattice sites are favored and what the magnetic…

Ga interstitials in GaAs ($I_{Ga}$) are studied using the local-orbital {ab-initio} code SIESTA in a supercell of {216+1} atoms. Starting from eight different initial configurations, we find five metastable structures: the two tetrahedral…

We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects (Ga and O vacancies, interstitials, and a Ga vacancy-O vacancy pair) in corundum structured ${\alpha}$-Ga2O3.…

Density-functional studies of the electron states in the dilute magnetic semiconductor GaN:Mn reveal major differences for the case of the Mn impurity at the substitutional site Mn_Ga versus the interstitial site Mn_I. The splitting of the…

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 used high resolution angle-resolved photoemission spectroscopy to reveal the Fermi surface and key transport parameters of the metallic state of the layered Colossal Magnetoresistive (CMR) oxide La1.2Sr1.8Mn2O7. With these parameters the…

Mg batteries with oxide cathodes have the potential to significantly surpass existing Li-ion technologies in terms of sustainability, abundance, and energy density. However, Mg intercalation at the cathode is often severely hampered by the…

A Gallium interstitial defect (Ga$_{\textrm{i}}$) is thought to be responsible for the spectacular spin-dependent recombination (SDR) in GaAs$_{1-x}$N$_x$ dilute nitride semiconductors. Current understanding associates this defect with two…

Magnetic, transport, and x-ray diffraction measurements of ferromagnetic shape memory alloy Ni$_{2.16}$Mn$_{0.84}$Ga revealed that this alloy undergoes an intermartensitic transition upon cooling, whereas no such a transition is observed…