Related papers: Native point defects and low $p$-doping efficiency…
N-type doping in Si by shallow impurities, such as P, As and Sb, exhibits an intrinsic limit due to the Fermi-level pinning via defect complexes at high doping concentrations. Here we demonstrate that doping Si with the chalcogen Te by…
We have studied the structure of $^4$He droplets doped with magnesium atoms using density functional theory. We have found that the solvation properties of this system strongly depend on the size of the $^4$He droplet. For small drops, Mg…
Understanding and controlling native defects is essential for unlocking the full potential of two-dimensional magnetic semiconductors. Here, angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations are used to…
Beta-phase gallium oxide (beta-Ga2O3) is prone to the spontaneous formation of donor defects but poses a formidable challenge in achieving high-quality p-type doping, mainly due to its exceptionally low valence band maximum (VBM). In this…
We report the Hall resistivity, $\rho_{xy}$ of polycrystalline SmFeAsO$_{1-x}$F$_{x}$ for four different fluorine concentrations from the onset of superconductivity through the collapse of the structural phase transition. For the two more…
A density functional theory study of atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented. Various defect formation energies of native point defects and of substitutional atoms of…
Scaling wide-band-gap semiconductors to the ultrathin limit offers a transformative pathway for power electronics, with gallium nitride (GaN) representing a cornerstone material in this class. However, the operational resilience and…
It is well known, both theoretically and experimentally, that alloying MgH$_2$ with transition elements can significantly improve the thermodynamic and kinetic properties for H$_2$ desorption, as well as the H$_2$ intake by Mg bulk. Here we…
We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…
The accurate charge density of MgB2 was observed at room temperature(R.T.) and 15K by the MEM(Maximum Entropy Method)/Rietveld analysis using synchrotron radiation powder data. The obtained charge density clearly revealed the covalent…
Two-dimensional (2D) semiconductors are likely to dominate next-generation electronics due to their advantages in compactness and low power consumption. However, challenges such as high contact resistance and inefficient doping hinder their…
The neutral $(V_N-3Mg_{Ga})^0$ complex was found to be the primary compensator in Mg-doped, N-polar GaN. The experimental data showed a sharp drop in hole concentration once [Mg] exceeded ~$10^{19} cm^{-3}$. Temperature-dependent Hall…
DyMn$_2$O$_5$ is an intriguing multiferroic material showing multiple magnetic, electric and structural transitions. We present here the systematic study on the effect of Sr doping at the Dy site of DyMn$_2$O$_5$ through magnetic and…
The magnetic Weyl semimetal Co$_3$Sn$_2$S$_2$ is extensively investigated due to its giant anomalous Hall effect (AHE).Recent studies demonstrate that the AHE can be effectively tuned by multi-electron Ni doping.To reveal the underlying…
The evidence for the key role of the $\sigma$ bands in the electronic properties of MgB$_2$ points to the possibility of nonadiabatic effects in the superconductivity of these materials. These are governed by the small value of the Fermi…
The effects of low carrier density and carrier compensation on mixed-state thermal transport are investigated beyond the quasiclassical approximation. It is shown that, contrary to the usual observations, the interplay of the two effects…
Hybrid functionals and empirical correction schemes are compared to conventional semi-local density functional theory (DFT) calculations in order to assess the predictive power of these methods concerning the formation energy and the charge…
Density-functional theory based global geometry optimization is used to scrutinize the possibility of endohedral doping of hydrogenated Si fullerenes as a route to Si nanostructures with high magnetic moments. In contrast to previous…
Electron- and hole-doped La$_2$CoMnO$_6$(LCMO) are investigated using first principles DFT calculations. Hole and electron doping are achieved respectively by introducing Sr$^{2+}$ at La$^{3+}$ sites and by inducing O-site vacancies in…
P mono-doped and (P, N) co-doped ZnO are investigated by the first-principles calculations. It is found that substitutive P defect forms a deep acceptor level at O site (PO) and it behaves as a donor at Zn site (PZn), while interstitial P…