87 citations · 371 across the 16 of their papers we have counts for
16 papers
Coordination-Driven Classification and Energetic Scaling of Boron Fullerenes and Borophene
Nevill Gonzalez Szwacki
We present a comprehensive first-principles investigation of boron fullerenes and two-dimensional boron sheets, unified under a coordination-based framework. By classifying over a…
Electronic and Vibrational Properties of Layered Boron Nitride Polymorphs
Priyanka Mishra, Nevill Gonzalez Szwacki
We present a comprehensive first-principles investigation of the structural, electronic, and vibrational properties of four layered boron nitride (BN) polymorphs--AA-stacked (-B…
Pair anisotropy in disordered magnetic systems
K. Das, N. Gonzalez Szwacki, K. Gas +3
Accurate modelling of magnetism is pivotal for elucidating the microscopic origins of magnetic phenomena in functional materials. However, for a specified class of materials, such…
Unrevealing the structure and properties of {}-sheet-based bilayer borophenes
Subrata Rakshit, Nevill Gonzalez Szwacki
Recent experimental realizations of bilayer boron materials motivated us to study the structure and properties of -sheet-based bilayer borophenes with interlayer covalent bonds.…
The structure of porous 2D boron crystals
T. Tarkowski, M. Marchwiany, N. Gonzalez Szwacki
In this work, we foresee the structure of a new class of borophenes with smaller 2D densities of atoms than those explored so far for 2D boron crystals. Boron atoms in the porous b…
The impact of hexagonal boron nitride encapsulation on the structural and vibrational properties of few layer black phosphorus
Magdalena Birowska, Joanna Urban, Michał Baranowski +3
The encapsulation of two-dimensional layered materials such as black phosphorus is of paramount importance for their stability in air. However, the encapsulation poses several ques…
Enhanced ferromagnetism in cylindrically confined MnAs nanocrystals embedded in wurtzite GaAs nanowire shells
Anna Kaleta, Slawomir Kret, Katarzyna Gas +6
Nearly 30% increase of the ferromagnetic phase transition temperature has been achieved in strained MnAs nanocrystals embedded in a wurtzite GaAs matrix. Wurtzite GaAs exerts tensi…
Unraveling the hardness of a borophene-based compound
N. Gonzalez Szwacki
Two-dimensional systems have strengthened their position as one of the key materials for novel applications. Very recently, boron joined the distinguished group of elements that ar…
(Ga,Mn)As under pressure: a first-principles investigation
N. Gonzalez Szwacki, Jacek A. Majewski, T. Dietl
Electronic and magnetic properties of GaMnAs, obtained from first-principles calculations employing the hybrid HSE06 functional, are presented for and $12.…
Incorporation of Mn in AlGaN probed by x-ray absorption and emission spectroscopy, high-resolution microscopy, x-ray diffraction and first-principles calculations
Mauro Rovezzi, Wolfgang Schlögelhofer, Thibaut Devillers +5
Synchrotron radiation x-ray absorption and emission spectroscopy techniques, complemented by high-resolution transmission electron microscopy methods and density functional theory…
Manipulating Mn--Mg cation complexes to control the charge- and spin-state of Mn in GaN
Thibaut Devillers, Mauro Rovezzi, Nevill Gonzalez Szwacki +15
Owing to the variety of possible charge and spin states and to the different ways of coupling to the environment, paramagnetic centres in wide band-gap semiconductors and insulator…
studies of CoFeAlSi Heusler alloys
N. Gonzalez Szwacki, Jacek A. Majewski
We present results of extensive theoretical studies of CoFeAlSi Heusler alloys, which have been performed in the framework of density functional theory employing th…
The Fe-Mg interplay and the effect of deposition mode in (Ga,Fe)N doped with Mg
A. Navarro-Quezada, N. Gonzalez Szwacki, W. Stefanowicz +9
The effect of Mg codoping and its deposition mode on the Fe distribution in (Ga,Fe)N layers grown by metalorganic vapor phase epitaxy is investigated. Both homogeneously- and digit…
Aggregation and magnetism of Cr, Mn, and Fe cations in GaN
N. Gonzalez Szwacki, J. A. Majewski, T. Dietl
A first-principles DFT-GGA+U study of the doping of GaN with Cr, Mn, or Fe confirms a strong tendency for the formation of embedded clusters occupying Ga sites of the wurtzite and…
The Symmetry of the Boron Buckyball and a Related Boron Nanotube
N. Gonzalez Szwacki, C. J. Tymczak
We investigate the symmetry of the boron buckyball and a related boron nanotube. Using large-scale ab-initio calculations up to second-order Møller Plesset perturbation theory, we…
Boron Fullerenes: A First-Principles Study
Nevill Gonzalez Szwacki
A family of unusually stable boron cages was identified and examined using first-principles local density functional method. The structure of the fullerenes is similar to that of t…