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Wyświetlanie 1-15 z 18
Tytuł:
First Principles Study of Gas Adsorption Dynamics on Pristine and Defected Graphene
Autorzy:
Wlazło, M.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1398540.pdf
Data publikacji:
2016-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E-
61.48.Gh
68.43.-h
Opis:
We present the results of ab initio calculations of gas adsorption processes on graphene. Static density functional theory framework is used to obtain adsorption energies of several species on a Stone-Wales defected graphene monolayer. The Van der Waals interaction is taken into account by a semi-empirical correction. Sites closer to the defect are found to induce stronger adsorption compared to sites further away, where the graphene crystal structure is intact. The Car-Parrinello ab initio molecular dynamics simulations are performed at high temperatures. CH₃ is found to be stably physisorbed or chemisorbed at 300 K.
Źródło:
Acta Physica Polonica A; 2016, 129, 1a; A-142-A-144
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Structure and Charge Compensation of Heteropolar SiC/GaN Interfaces
Autorzy:
Sznajder, M.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1399077.pdf
Data publikacji:
2013-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
68.35.-p
68.35.Ct
68.47.Fg
68.65.-k
Opis:
We present studies of the morphology and charge distribution at the 4H-SiC/wz-GaN heteropolar junctions. Our investigations are based on the first principles calculations in the framework of the density functional theory where the interfaces between the SiC substrate and GaN layers are represented by means of a slab. These studies reveal possible charge compensation patterns at the interfaces that lead to charge redistribution from monopole to dipole character and increase the stability of the junctions. It turns out that the interfaces with C-Ga and Si-Ga bonds across the junction and reconstructions involving substitution of group IV elements into Ga layer are the most favorable energetically.
Źródło:
Acta Physica Polonica A; 2013, 124, 5; 772-774
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Exact Exchange Scheme in the Parallel r-Space Implementation of the Kohn-Sham Realization of the Density Functional Theory
Autorzy:
Marchwiany, M.
Birowska, M.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1186000.pdf
Data publikacji:
2016-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E-
31.15.-p
61.50.Ah
61.50.Lt
71.15.Mb
Opis:
In this communication, we present the r-space implementation of the Kohn-Sham realization of the density functional theory with the exact exchange functional within the computational algorithm for computers of parallel architecture. In comparison to the standard approach employing the local density functional, the scheme with exact exchange functional requires roughly ten times larger computational burden. The developed parallelization procedure accelerates the computations by a factor of four and six for the exact exchange and the local density functional schemes, respectively. It brings us closer to the treatment of dispersive van der Waals interactions on the fully ab initio level in the large class of systems.
Źródło:
Acta Physica Polonica A; 2016, 130, 5; 1236-1238
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Density Functional Studies of Nonlinear Elastic Properties for Zinc-Blende Nitrides
Autorzy:
Łopuszyński, M.
Majewski, J. A.
Powiązania:
https://bibliotekanauki.pl/articles/2047721.pdf
Data publikacji:
2007-08
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
62.20.Dc
43.25.+y
62.50.+p
Opis:
In this paper we present a method of calculating third-order elastic constants C$\text{}_{ijk}$ and its application to zinc-blende nitrides AlN, GaN, and InN. Our approach is based on accurate ab initio calculations of both energy and stress as a function of applied strain. Ab initio computations are performed within density functional theory framework. To assess the reliability of the presented method, we compare our theoretical findings for GaAs with experimental results for C$\text{}_{ijk}$ available for this material.
Źródło:
Acta Physica Polonica A; 2007, 112, 2; 443-447
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Morphology and stability of the C/BN interfaces: Ab initio studies
Autorzy:
Grabowski, M.
Sznajder, M.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1160502.pdf
Data publikacji:
2016-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
68.35.-p
68.35.Ct
68.65.Cd
Opis:
We investigate the morphology and charge distribution at the (001)-diamond/BN heteropolar junctions of the cubic materials. Our investigations are based on the first principles calculations in the framework of the density functional theory. These studies reveal that reconstruction of the interface leads to possible charge compensation at the interface and increases also the stability of the junction in comparison to the abrupt interfaces.
Źródło:
Acta Physica Polonica A; 2016, 129, 1a; A-138-A-141
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Van Der Waals Density Functionals for Graphene Layers and Graphite
Autorzy:
Birowska, M.
Milowska, K.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1492823.pdf
Data publikacji:
2011-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E-
61.46.-w
73.20.At
73.22.-f
Opis:
In this communication, we present results of theoretical studies of various systems where Van der Waals interaction plays a considerable role. In the first-principle calculations performed in the density functional theory framework we implement novel functionals accounting for Van der Waals forces and employ to the test cases of graphite and graphene layers. It turns out that this approach provides a solution to the long standing problem of overbinding between graphene layers in bulk graphite, giving the distance between the carbon layers in excellent agreement with experiment. In graphene bilayers, Van der Waals functionals lead to energetic barriers for A-B to A-A ordering of graphene bilayers that are by a factor of two smaller than the barriers obtained with standard functionals. It may be of crucial importance, particularly, if one uses atomistic ab initio methods as a starting point for multi-scale modeling of materials and for determination of effective potentials.
Źródło:
Acta Physica Polonica A; 2011, 120, 5; 845-848
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Wide Range Wavelength Tuning of InGaAsP/InP Laser Diodes
Autorzy:
Bajda, M.
Trzeciakowski, W.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1492843.pdf
Data publikacji:
2011-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
42.55.Px
85.60.Jb
Opis:
We present results of theoretical studies of external tuning for laser diodes based on InGaAsP/InP heterostructures at temperatures from 300 K down to 80 K and at hydrostatic pressures up to 2.27 GPa. The tuning range achieved by pressure and grating was 390 nm (from 1220 nm to 1610 nm). At lower temperatures the tuning range achieved with grating was significantly reduced. Our results indicate that pressure tuning is much more effective than temperature tuning when combined with tuning by external grating.
Źródło:
Acta Physica Polonica A; 2011, 120, 5; 852-855
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Morphology and Stability of the Diamond/BN (001) and (111) Interfaces Based on Ab Initio Studies
Autorzy:
Sznajder, M.
Hrushka, N.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1185499.pdf
Data publikacji:
2016-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
68.35.-p
68.35.Ct
68.65.Cd
Opis:
The morphology, charge distribution and energetic stability of interfaces in the diamond/c-BN heteropolar junctions grown along [001] and [111] crystallographic directions are obtained from first principles calculations in the framework of density functional theory. It turns out that there exist reconstructions of the abrupt interfaces of the C and N adjacent layers (C-N type) that induce charge compensation and lead to the stabilization of the interfaces. On the contrary, our studies strongly suggest that analogous reconstructions of the abrupt interfaces of C and B adjacent layers (C-B type) are not energetically favorable and do not stabilize abrupt interfaces.
Źródło:
Acta Physica Polonica A; 2016, 130, 5; 1220-1223
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Structural and Electronic Properties of Functionalized Graphene
Autorzy:
Milowska, K.
Birowska, M.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1492822.pdf
Data publikacji:
2011-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E-
61.46.-w
73.20.At
73.22.-f
Opis:
In the present paper, we study the effects of functionalization of graphene with simple organic molecules OH, and $NH_2$, focusing on the stability and band gaps of the structures. We have performed DFT calculations for graphene supercells with various numbers of the attached molecules. We have determined adsorption energies of the functionalized graphene mono- and bilayers, the changes in the geometry, and the band structure. We observe the characteristic effects such as rehybridization of the bonds induced by fragments attached to graphene and opening of the graphene band gap by functionalization. We have also studied the dependence of the adsorption energies of the functionalized graphene on the density of the adsorbed molecules. Our calculations reveal that the -OH and $-NH_2$ groups exhibit the strong cohesion to graphene layers. Further, we determine the critical density of the OH fragments which lead to the opening of the band gap. We also show how to engineer the magnitude of the band gap by functionalizing graphene with $NH_2$ groups of various concentrations.
Źródło:
Acta Physica Polonica A; 2011, 120, 5; 842-844
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Ab Initio Studies of Al and Ga Adsorption on 4H-SiC{0001} Surfaces
Autorzy:
Wachowicz, E.
Sznajder, M.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1403647.pdf
Data publikacji:
2012-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
68.47.Fg
68.35.bg
68.43.Bc
68.43.Fg
Opis:
Changes in the atomic and electronic structure of Si- and C-terminated 4H-SiC{0001} surfaces resulting from aluminium and gallium adsorption have been studied within density functional theory framework. Al and Ga coverages ranging from a submonolayer to one monolayer were considered. Our results show that Al binds more strongly to both surfaces than Ga. The binding is stronger to the C-terminated surface for both metals. The sites occupied by Al and Ga atoms at 1 monolayer are different and it is due to a different charge transfer from metal to the substrate.
Źródło:
Acta Physica Polonica A; 2012, 122, 6; 1045-1048
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Ab Initio Modeling of Graphene Functionalized with Boron and Nitrogen
Autorzy:
Woińska, M.
Milowska, K.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1409610.pdf
Data publikacji:
2012-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
73.22.Pr
61.48.Gh
81.05.ue
Opis:
We investigate theoretically the electronic properties of graphene functionalized with nitrogen and boron atoms substituted into the graphene monolayer. Our study is based on the ab initio calculations in the framework of the density functional theory. We predict the dependence of the energy band gap, binding energy per atom, and the shift of the Fermi level on the concentration of dopants. Moreover, we examine the influence of the distribution of B/N atoms on the specified properties.
Źródło:
Acta Physica Polonica A; 2012, 122, 6; 1087-1089
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Ab Initio Study of Functionalized Carbon Nanotubes
Autorzy:
Milowska, K.
Birowska, M.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1791295.pdf
Data publikacji:
2009-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.ae
31.15.E-
61.46.Fg
61.48.De
73.22.-f
81.07.De
Opis:
In the present paper, we study the stability of (9, 0), (10, 0), (11, 0) carbon nanotubes functionalized with simple organic molecules $-CH_{n}$ (for n = 2, 3, 4). Our studies are based on ab initio calculations within the framework of the density functional theory. We determine binding energies of the functionalized carbon nanotubes and the changes in the geometry and electronic structure caused by the functionalization. We observe the characteristic effects such as rehybridization of the bonds induced by fragments attached to carbon nanotubes and pentagon/heptagon (5/7) defects in $-CH_{2}$ functionalized carbon nanotubes. We study also dependence of the binding energies of the functionalized carbon nanotubes on the density of the adsorbed molecules and diameter of the single-wall carbon nanotubes. Our calculations reveal that the $-CH_{2}$ fragments exhibit the strongest cohesion and we determine the critical density of the $-CH_{2}$ fragments which could be adsorbed.
Źródło:
Acta Physica Polonica A; 2009, 116, 5; 841-843
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Stability and Band Offsets of Heterovalent SiC/GaN Interfaces
Autorzy:
Städele, M.
Majewski, J. A.
Vogl, P.
Powiązania:
https://bibliotekanauki.pl/articles/1934004.pdf
Data publikacji:
1995-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
68.35.Fx
73.20.Dx
Opis:
We present first-principles calculations of structural and electronic properties of heterovalent SiC/GaN [001] interfaces. We have investigated interfaces consisting of one and two mixed layers with lateral c(2 × 2), 2 × 1, 1 × 2, 2 × 2 arrangements. Abrupt polar [001] interfaces are energetically unstable with respect to reconstruction. The preferred bonding configurations are found to be Si-N and Ga-C, which correspond to cation-anion bonding. The valence band offsets of the energetically most favorable structures are 1.39 eV for the interface with a mixed Ga/Si layer and 0.45 eV with a mixed C/N layer, with the top of the valence band lying higher in SiC.
Źródło:
Acta Physica Polonica A; 1995, 88, 5; 917-920
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Theoretical Calculations of Cohesive and Electronic Properties of Quaternary AlGaInN Alloys
Autorzy:
Łopuszyński, M.
Bartoszek, J.
Majewski, J. A.
Powiązania:
https://bibliotekanauki.pl/articles/2047722.pdf
Data publikacji:
2007-08
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
61.66.Dk
61.66.-f
62.20.Dc
64.30.+t
Opis:
We present theoretical studies of the AlGaInN nitride quaternary alloys. The studies are based on ab initio calculations performed within the density functional theory and virtual crystal approximation. The equilibrium lattice constants, bulk moduli, and elastic constants were calculated for the whole possible range of concentrations of the alloy constituents. The theoretical values were then fitted with second- and third-order polynomials. For all properties studied, the considerable bowing was observed.
Źródło:
Acta Physica Polonica A; 2007, 112, 2; 449-454
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
X-ray Standing Wave Studies of Si (111) Crystal Implanted by Fe and Ni Ions
Autorzy:
Vartanjantz, I.A.
Kovalchuk, M.V.
Sosphenov, A.N.
Auleytner, J.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1891973.pdf
Data publikacji:
1991-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
61.10.-i
61.70.Sk
Opis:
The X-Ray Standing Wave Method (XRSW) was applied for the investigation of the silicon samples implanted with 80 keV Fe and Ni ions. The samples were measured by the XRSW method before and after annealing process. For theoretical calculations the two layer model was used. The analysis revealed that after annealing only a slight amount (~20÷30%) of the implanted atoms occupy the position of the Si crystal planes. The Rutherford backscattering (RBS) experiment that confirms the results obtained by the XRSW method was performed.
Źródło:
Acta Physica Polonica A; 1991, 80, 6; 811-817
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-15 z 18

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