Related papers: Activating Mg acceptors in AlN by oxygen: first pr…
A simple method for the creation of Ohmic contact to 2-D electron gas (2DEG) in AlGaN/GaN high electron-mobility transistors (HEMTs) using Cr/Graphene layer is demonstrated. A weak temperature dependence of this Ohmic contact observed in…
Orbital-free density functional theory (OFDFT) offers a challenging way of electronic-structure calculations scaled as $\mathcal{O}(N)$ computation for system size $N$. We here develop a scheme of the OFDFT calculations based on the…
Feedback from AGN is thought to be key in shaping the life cycle of their host galaxies by regulating star-formation activity. Therefore, to understand the impact of AGN on star formation, it is essential to trace the molecular gas out of…
We report a first principles study based on density functional theory on the structural and electronic properties of transition metal Zr and Hf doped small aluminum clusters with 1 to 7 aluminum atoms. We have used B3PW91 with LANL2DZ basis…
In this work we investigate the electronic properties of mercaptocarboxylic acids with several carbon chain lengths adsorbed on ZnO-(10-10) surfaces via density functional theory calculations using semi-local and hybrid exchange-correlation…
In the present paper we analyze in detail several properties of the MgH$^-$ anion and the MgH neutral molecule using accurate ab initio quantum computational methods in order to establish with higher reliability specific molecular features…
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…
Anion-radical form of the oxygen centers O(-) is predicted at the DFT level for small silver oxide particles having the AgO stoichiometry. Model clusters (AgO)n appear to be ferromagnetic with appreciable spin density at the oxygen centers.…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
The work reports nonmagnetic behavior (0.04 $\mu$B) in two-dimensional (2D) V2C-OF MXene and ferromagnetism in MnO$_2$ adsorbed V2C-OF MXene. The density functional theory (DFT) calculations were carried out to study the magnetic moments of…
We analyze, with Density Functional Theory (DFT) calculations, the adsorption energies of Li$_2$O$_2$, Na$_2$O$_2$ and NaO$_2$ on clean and oxygen passivated TiC (111) surfaces. We show, that after deposition of two molecular layers of…
Adsorption of molecular oxygen on B-, N-, Al-, Si-, P-, Cr- and Mn-doped graphene is theoretically studied using density functional theory in order to clarify if O2 can change the possibility of using doped graphene for gas sensors,…
An ab initio pseudopotential method based on density functional theory, generalized gradient corrections to exchange and correlation, and projector-augmented waves is used to investigate structural, energetical, electronic and optical…
Most experimental data on the single-molecule magnet Mn$_{12}$ acetate have been successfully explained by the assumption that the Mn$_{12}$ acetate has an effective ground-state spin of S=10. However, the effect of the low-lying excited…
Using the first-principles density-functional theory plan-wave pseudopotential method, we investigate the structure and magnetism in 25% Mn substitutive and interstitial doped monoclinic, tetragonal and cubic ZrO2 systematically. Our…
This paper reviews the present understanding of the origin of ferromagnetic response of diluted magnetic semiconductors and diluted magnetic oxides as well as in some nominally magnetically undoped materials. It is argued that these systems…
We have presented the synthesis, structural, and magnetic properties from the experimental point of view. Then we verified our experimental observation by studying the electronic and magnetic properties of Al-doped LaMnO3 from the first…
In order to study the magnetic and crystal structures in the Nd{1-x}Sr{x}MnO{3} system, we have peformed neutron diffraction measurements on melt-grown polycrystalline samples with 0.49 < x < 0.75. As a function of hole concentration x, the…
Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…
Motivated by recent STM experiments, we present a theoretical study of the electronic and magnetic properties of the Mn-induced acceptor level obtained by substituting a single Ga atom in the (110) surface layer of GaAs or in one of the…