arXiv subjects

A. Bosin

Publications and source records attributed to A. Bosin.

4 recordsLinked to original sources

arXiv2022

Geometric effects in the infinite-layer nickelates

Geometric effects in the infinite-layer nickelates $R$NiO$_2$ associated with the relative size of the $R$-site atom are investigated via first-principles calculations. We consider, in particular, the prospective YNiO$_2$ material to illustrate the impact of these effects. Compared to LaNiO$_2$, we find that the La $\to$ Y substitution is equivalent to a pressure of 19 GPa and that the presence of topotactic hydrogen can be precluded. However, the electronic structure of YNiO$_2$ departs from the cuprate-like picture due to an increase in both self-doping effect and $e_g$ hybridization. Furthermore, we find that geometric effects introduce a quantum critical point in the $R$NiO$_2$ series. This implies a $P4/mmm \leftrightarrow I4/mcm$ structural transformation associated to a $A_3^+$ normal mode, according to which the oxygen squares undergo an in-plane rotation around Ni that alternates along $c$. We find that such a $A_3^+$-mode instability has a generic character in the infinite-layer nickelates and can be tuned via either the effective $R$-site atom size or epitaxial strain.

cond-mat.supr-con↗

arXiv2020

Evidence of nodal superconductivity in LaFeSiH

Unconventional superconductivity has recently been discovered in the first iron-based superconducting silicide LaFeSiH. By using the complementary techniques of muon spin rotation, tunneling diode oscillator and density functional theory, we investigate the magnetic penetration depth and thereby the superconducting gap of this novel high-temperature superconductor. We find that the magnetic penetration depth displays a sub-$T^2$ behavior in the low-temperature regime below $T_c/3$, which evidences a nodal structure of the gap (or a gap with very deep minima). Even if the topology of the computed Fermi surface is compatible with the $s_\pm$-wave case with accidental nodes, its nesting and orbital-content features may eventually result in a $d$-wave state, more unusual for high-temperature superconductors of this class.

cond-mat.supr-con↗

arXiv1997

Theoretical evidence for efficient p-type doping of GaN using beryllium

Ab initio calculations predict that Be is a shallow acceptor in GaN. Its thermal ionization energy is 0.06 eV in wurtzite GaN; the level is valence resonant in the zincblende phase. Be incorporation is severely limited by the formation of Be_3N_2. We show however that co-incorporation with reactive species can enhance the solubility. H-assisted incorporation should lead to high doping levels in MOCVD growth after post-growth annealing at about 850 K. Be-O co-incorporation produces high Be and O concentrations at MBE growth temperatures.

cond-mat.mtrl-sci↗

arXiv1996

Ab initio shallow acceptor levels in gallium nitride

Impurity levels and formation energies of acceptors in wurtzite GaN are predicted ab initio. Be_Ga is found to be the shallow (thermal ionization energy $\sim$ 0.06 eV); $Mg_{Ga}$ and $Zn_{Ga}$ are mid-deep acceptors (0.23 eV and 0.33 eV respectively); $Ca_{Ga}$ and $Cd_{Ga}$ are deep acceptors ($\sim$0.65 eV); $Si_N$ is a midgap trap with high formation energy; finally, contrary to recent claims, $C_N$ is a deep acceptor (0.65 eV). Interstitials and heteroantisites are energetically not competitive with substitutional incorporation.

cond-mat.mtrl-sci↗