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Wyświetlanie 1-15 z 31
Tytuł:
Field Dependence of Spin Lifetimes in Wurtzite Materials
Autorzy:
Majewski, J. A.
Powiązania:
https://bibliotekanauki.pl/articles/2044501.pdf
Data publikacji:
2005-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.Nr
71.70.Ej
71.70.Fk
Opis:
We present first-principles calculations of the zero field spin splitting of energy bands in wurtzite materials. Our calculations reveal that the huge electric fields originating from strong piezo- and pyroelecric character of nitrides do not increase the spin splitting of bands in nitride heterostructures. This implicates long spin lifetimes in quantum structures based on these materials and weak possibility of tuning with external electric field.
Źródło:
Acta Physica Polonica A; 2005, 108, 5; 777-780
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Adsorption of Benzene on 4H-SiC (0001) Surface: First Principles Calculations
Autorzy:
Tokár, K.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1403649.pdf
Data publikacji:
2012-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
68.43.-h
73.20.-r
77.84.Jd
31.15.A-
Opis:
We study adsorption of the benzene molecule on the Si terminated (0001) surface of 4H-SiC by performing first principles calculations in the framework of density functional theory. We find out that chemical reaction leading to the chemisorption of benzene on the surface has endothermic character. The adsorbed benzene molecule is bounded to two surface Si atoms and it does not lose its integrity, however, it undergoes strong deformations and causes distortion of the substrate. We analyze also changes in the electronic structure caused by benzene adsorption.
Źródło:
Acta Physica Polonica A; 2012, 122, 6; 1049-1051
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
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:
Ab Initio Study of CH₄, CH₃, and CO₂ Affinity to the (001) MgO Surface
Autorzy:
Siklitskaya, A.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1398543.pdf
Data publikacji:
2016-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
68.35.Np
68.43.Bc
31.15.Qg
Opis:
The dynamics of the methane, methyl, and carbon dioxide adsorption to the (001) surface of cubic magnesium oxide (periclase) has been studied within the ab initio molecular dynamics in the temperature range between 0 and 1000 K. For methane, neither chemisorption nor physisorption has been observed in the considered temperature range, whereas methyl group and carbon dioxide build chemical bond to the MgO surface at temperatures 350 K and 450 K, with adhesive energies of 0.218 and 0.935 eV, respectively.
Źródło:
Acta Physica Polonica A; 2016, 129, 1a; A-145-A-147
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:
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:
Resonant Spin Splitting in III-V Semiconductors
Autorzy:
Skierkowski, A.
Majewski, J. A.
Powiązania:
https://bibliotekanauki.pl/articles/2044536.pdf
Data publikacji:
2005-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.Ar
71.70.Ej
71.20.-b
71.20.Nr
Opis:
We present first-principles studies of the zero field spin splitting of energy bands in typical III-V semiconductors. Our calculations reveal that the strain induces linear-k spin splitting of the conduction band in theΓ point, which is linear in strain, and determine the magnitude of the so-called acoustic phonon constant that characterizes the magnitude of the spin splitting. In addition, we show that optical phonons lead to spin-flip processes and we present quantitative results for the spin-phonon deformation potentials in GaAs. Most importantly, the calculations show that the linear-k spin splitting can be resonantly enhanced when bands cross in a particular point of the Brillouin zone. This resonant enhancement of the bulk inversion asymmetry coupling constant by more than one order of magnitude was observed in both valence and conduction bands and can be steered by the application of the external stress. This allows tailoring of the spin relaxation and spin precession of conduction electrons in nanostructures to a much larger extent than was hitherto assumed.
Źródło:
Acta Physica Polonica A; 2005, 108, 5; 867-872
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Quantum Monte Carlo vs. Density Functional Methods for the Prediction of Relative Energies of Small Si-C Clusters
Autorzy:
Gonzalez Szwacki, N.
Majewski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1492983.pdf
Data publikacji:
2011-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E-
36.40.-c
Opis:
In the present paper, we assess the accuracy of popular and widely used approaches based on density functional theory by relating them to the most accurate at present quantum Monte Carlo calculations. As the test case, we consider the relative stability of small $Si_{n}C_{m}$ isomers. We find out that none of the studied DFT approaches employing local, semilocal, or even hybrid functionals are able to predict correctly the relative stability of the isomers.
Źródło:
Acta Physica Polonica A; 2011, 120, 5; 964-966
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Strain Induced k-Linear Spin Splitting in III-V Semiconductors
Autorzy:
Skierkowski, A.
Majewski, J. A.
Powiązania:
https://bibliotekanauki.pl/articles/2047724.pdf
Data publikacji:
2007-08
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.70.Fk
71.15.Rf
71.70.Ej
71.55.Eq
Opis:
We present theoretical studies of the linear-k strain induced spin splitting of the conduction band in the zinc-blende semiconductors. The studies are based on ab initio calculations performed within the density functional theory with non-scalar relativistic effects fully taken into account. This permits one to construct effective Hamiltonian for the strain induced linear-k spin splitting of the zinc-blende semiconductors. This Hamiltonian reproduces fully the structure of the strain induced linear-k spin splitting and generalizes previously introduced and commonly used effective Hamiltonian.
Źródło:
Acta Physica Polonica A; 2007, 112, 2; 455-460
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Theoretical Study of Spin Lifetimes in [110] Strained GaAs
Autorzy:
Skierkowski, A.
Majewski, J. A.
Powiązania:
https://bibliotekanauki.pl/articles/2047003.pdf
Data publikacji:
2006-09
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.55.Eq
71.70.Fk
71.70.Ej
72.25.Rb
Opis:
We present first-principles studies of the zero field spin splitting of conduction band in [110] strained GaAs that determine spin lifetimes in semiconductors. Our calculations reveal strong anisotropy of the linear-k spin splitting in the (110) plane of the Brillouin zone and very minor in the (001) plane. This provides a qualitative understanding of the difference in the spin lifetimes in the GaAs/AlAs heterostructures grown along [100] and [110] crystallographic directions.
Źródło:
Acta Physica Polonica A; 2006, 110, 3; 353-358
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:
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:
Pressure Dependence of Elastic Constants in Zinc-Blende III-N and Their Influence on the Light Emission in Nitride Heterostructures
Autorzy:
Łepkowski, S. P.
Majewski, J. A.
Powiązania:
https://bibliotekanauki.pl/articles/2038098.pdf
Data publikacji:
2004-06
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
62.20.Dc
62.50.+p
Opis:
We studied the nonlinear elasticity effects for the case of III-N compounds. Particularly, we determined the pressure dependences of elastic constants, in zinc-blende InN, GaN, and AlN by performing ab initio calculations in the framework of plane-wave pseudopotential implementation of the density-functional theory. We found significant and almost linear increase in C$\text{}_{11}$, C$\text{}_{12}$ with pressure for considered nitrides compounds. Much weaker dependence on pressure was observed for C$\text{}_{44}$. We also discussed pressure dependences of two-dimensional Poisson's ratio and elastic anisotropy coefficient. Finally, we showed that the pressure dependence of elastic constants results in significant reduction of the pressure coefficient of the energy emission in cubic InGaN/GaN quantum wells and essentially improves the agreement between experimental and theoretical values.
Źródło:
Acta Physica Polonica A; 2004, 105, 6; 559-566
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
Wyświetlanie 1-15 z 31

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