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Tytuł:
Influence of Local Environment on the Electronic Structure and Magnetic Properties of Ni$\text{}_{1-x}$Cu$\text{}_{x}$MnSb Alloys
Autorzy:
Jezierski, A.
Szytuła, A.
Powiązania:
https://bibliotekanauki.pl/articles/2013241.pdf
Data publikacji:
2000-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.Ar
31.15.Ew
71.15.Mb
71.15.-m
71.15.La
71.20.-b
71.20.Be
Opis:
The magnetic ordering in Ni$\text{}_{1-x}$Cu$\text{}_{x}$MnSb alloys changes from ferromagnetic (x=0) to antiferromagnetic (x=1). The X-ray and neutron diffraction showed that the systems crystallise in C1$\text{}_{b}$ type structure. We present an influence of the local chemical ordering on the electronic and magnetic properties of Ni$\text{}_{1-x}$Cu$\text{}_{x}$MnSb alloys. The band structure and the magnetic moments were calculated by the spin-polarised linear muffin-tin orbital in the atomic sphere approximation method for the experimental values of the lattice parameters. The magnetic moment of Mn increases from 3.8 μ$\text{}_{B}$ for x=0 to 4.18 μ$\text{}_{B}$ for x=1.
Źródło:
Acta Physica Polonica A; 2000, 97, 3; 607-610
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic and Magnetic Properties of $Co_{3}V_{2}O_{8}$ Compound
Autorzy:
Jezierski, A.
Szymczak, R.
Szymczak, H.
Kaczkowski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1810487.pdf
Data publikacji:
2009-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
71.15.-m
71.15.Ap
71.15.Mb
71.20.Be
Opis:
The band structures and the magnetic properties of $Co_{3}V_{2}O_{8}$ compound have been calculated by ab initio scalar-relativistic full potential local orbital method within the local spin density approximation. The band calculations were performed for para-, ferro-, and antiferromagnetic $Co_{3}V_{2}O_{8}$ compounds. The main contribution to the density of states at the Fermi energy comes from minority 3d states of cobalt atoms.
Źródło:
Acta Physica Polonica A; 2009, 115, 1; 238-240
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Structural, Elastic, Electronic, and Optical Properties of Cubic Perovskite $CsCaCl_3$ Compound: An ab initio Study
Autorzy:
Ephraim Babu, K.
Murali, N.
Vijaya Babu, K.
Taddesse Shibeshi, Paulos
Veeraiah, V.
Powiązania:
https://bibliotekanauki.pl/articles/1365219.pdf
Data publikacji:
2014-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.15.Ap
71.20.-b
Opis:
Structural, elastic, electronic, and optical properties of cubic perovskite $CsCaCl_3$ are calculated using the full-potential linearized augmented plane wave method in the density functional theory. The exchange-correlation potential is evaluated using the local density approximation and generalized gradient approximation. Further, the modified Becke-Johnson potential is also applied for studying the electronic and optical properties. The calculated structural properties such as equilibrium lattice constant, the bulk modulus and its pressure derivative are in good agreement with the available data. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young's modulus and Poisson's ratio are calculated. The calculations of electronic band structure, density of states and charge density show that this compound has an indirect energy band gap (M-Γ) with a mixed ionic and covalent bonding. Calculations of the optical spectra such as the real and imaginary parts of dielectric function, optical reflectivity, absorption coefficient, optical conductivity, refractive index, extinction coefficient and electron energy loss are performed for the energy range of 0-30 eV. Most of the studied properties are reported for the first time for $CsCaCl_3$.
Źródło:
Acta Physica Polonica A; 2014, 125, 5; 1179-1185
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure of Ternary Antimonides YbPdSb
Autorzy:
Hermanowicz, M.
Jezierski, A.
Kaczkowski, J.
Kaczorowski, D.
Powiązania:
https://bibliotekanauki.pl/articles/1810476.pdf
Data publikacji:
2009-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
71.15.Ap
71.15.Mb
71.20.Eh
71.20.Lp
Opis:
In this paper we present the electronic structure and magnetic properties of YbPdSb in low-temperature MgAsAg-type structure and high-temperature TiNiSi-type structure. The calculations were performed by ab initio full-relativistic full potential local orbital method within the local spin density approximation. Ab initio calculations showed the metallic character of YbPdSb compound in both structures. The density of states at the Fermi level is greater in high-temperature than in low-temperature structure.
Źródło:
Acta Physica Polonica A; 2009, 115, 1; 226-228
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic and Optical Properties of Heterostructures based on Indium Chalcogenides
Autorzy:
Kharkhalis, L.
Glukhov, K.
Babuka, T.
Powiązania:
https://bibliotekanauki.pl/articles/1033780.pdf
Data publikacji:
2017-08
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.A-
31.15.ae
71.15.Mb
71.20.-b
74.20.Pq
73.21.Cd
Opis:
The models of the heterostructures based on the β-InSe, In₄Se₃ and In₄Te₃ crystals were proposed and the first-principles study of their electronic and optical properties were presented. The band spectra, the spatial distributions of the electron density and the absorption coefficients for different polarizations along crystal axes for the heterostructures of the (In₄Se₃)_m/(In₄Te₃)_m and β-InSe/In₄Se₃ type were calculated. The evolution of the changes in both energy spectrum and optical functions of the heterostructures in comparison with the bulk crystals has been analyzed. Our calculations point out the heterostructures stability and good agreement with the experimental investigations of the photosensitivity in the near and middle infrared region.
Źródło:
Acta Physica Polonica A; 2017, 132, 2; 319-321
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Effect of Hydrogenation on the Electronic Structure of HoNiSn - Ab Initio Calculations
Autorzy:
Jezierski, A.
Szajek, A.
Jurczyk, M.
Powiązania:
https://bibliotekanauki.pl/articles/1537053.pdf
Data publikacji:
2010-08
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
71.15.Ap
71.15.Mb
71.20.Eh
71.20.Lp
Opis:
The electronic and magnetic properties of HoNiSn alloy are studied by ab initio full relativistic full potential local orbital method within the local density approximation. The electronic structures are reported for two crystallographic structures: orthorhombic TiNiSi type and the hexagonal ZrNiAl-type structure. We also study the influence of hydrogenation on the electronic structure of $HoNiSnH_{0.66}$. Ab initio calculations have shown that in the both type of structures the Fermi level is located at the 4f peak of Ho, however we observed the modification of 3d peaks from nickel atoms below the Fermi energy. The hydrogenation leads to increase of the density of states at the Fermi level.
Źródło:
Acta Physica Polonica A; 2010, 118, 2; 346-349
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure of Ternary Antimonides GdNiSb
Autorzy:
Wei, X.
Hu, X.
Dai, Y.
Lei, T.
Chu, S.
Deng, J.
Powiązania:
https://bibliotekanauki.pl/articles/1505358.pdf
Data publikacji:
2011-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.-b
71.15.Ap
71.15.Mb
71.20.Eh
71.20.Lp
Opis:
In the paper density functional theory method was applied to explore the electronic and magnetic properties of the GdNiSb in low-temperature phase with cubic MgAsAg-type structure and in the high-temperature phase. The calculations were performed by first principles full-relativistic full potential local orbital method within the local spin density approximation. The calculations results show the metallic character of GdNiSb compound in the high-temperature phase with hexagonal $AlB_2$-type structure. For the low-temperature phase of the cubic GdNiSb system, they indicate a semiconducting behavior. The density of states below the Fermi level is greater in high-temperature phase than in low-temperature one, the calculated magnetic moment is in good agreement with an available experimental value.
Źródło:
Acta Physica Polonica A; 2011, 119, 3; 405-407
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The Electronic Structure of the RMn$\text{}_{2}$Ge$\text{}_{2}$ (R = Ca, Y, La, Ba) Antiferromagnets
Autorzy:
Toboła, J.
Malaman, B.
Venturini, G.
Powiązania:
https://bibliotekanauki.pl/articles/2013367.pdf
Data publikacji:
2000-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.15.Nc
75.20.En
75.20.Hr
75.50.Ee
Opis:
The electronic structure of the tetragonal RMn$\text{}_{2}$Ge$\text{}_{2}$ (R = Ca, Y, La, Ba) antiferromagnets is presented using the self-consistent Korringa-Kohn-Rostoker method. According to the neutron refinements, two types of collinear antiferromagnetic structure are taken into account: AF$\text{}_{1}$ for YMn$\text{}_{2}$Ge$\text{}_{2}$ and AF$\text{}_{2}$ for the other compounds. The calculated magnetic moments on Mn: 2.17μ$\text{}_{B}$ (YMn$\text{}_{2}$Ge$\text{}_{2}$), 2.84 μ$\text{}_{B}$ (CaMn$\text{}_{2}$Ge$\text{}_{2}$), 2.95 μ$\text{}_{B}$ (LaMn$\text{}_{2}$Ge$\text{}_{2}$), and 3.47 μ$\text{}_{B}$ (BaMn$\text{}_{2}$Ge$\text{}_{2}$) remain in good agreement with the neutron data (in μ$\text{}_{B}$) 2.20, 2.67, 3.05, and 3.66, respectively. As seen on antiferromagnetic density of states, all systems are metallic, however BaMn$\text{}_{2}$Ge$\text{}_{2}$ is found near semimetallic limit. The total energy Korringa-Kohn-Rostoker computations on CaMn$\text{}_{2}$Ge$\text{}_{2}$, performed in both antiferromagnetic phases, result in preferring of the AF $\text{}_{2}$ structure.zap
Źródło:
Acta Physica Polonica A; 2000, 97, 5; 761-765
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure of $Mg_2Ni_{1-x}Cu_{x}$
Autorzy:
Jezierski, A.
Jurczyk, M.
Szajek, A.
Powiązania:
https://bibliotekanauki.pl/articles/1810475.pdf
Data publikacji:
2009-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.Be
Opis:
Nanocrystalline $Mg_{2}Ni$ doped alloys are good materials for hydrogen storage. In this work we present the influence of the chemical disorder on the electronic structure of $Mg_{2}Ni_{1-x}Cu_{x}$ alloys for 0 < x < 0.2. The electronic structure was calculated by ab initio full potential scalar relativistic local-orbital method in the coherent potential approximation. We observe the change of the density of states near the Fermi energy.
Źródło:
Acta Physica Polonica A; 2009, 115, 1; 223-225
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Lanthanide Contraction in $RENi_5$ (RE~=~La, Ce, Nd, Sm, Eu, Gd, Tb,~Yb) Compounds Studied with Band Structure Calculations
Autorzy:
Goraus, J.
Maślankiewicz, P.
Powiązania:
https://bibliotekanauki.pl/articles/1426989.pdf
Data publikacji:
2012-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.Lp
71.27.+a
31.15.E-
Opis:
Full potential linearized augmented plane wave band structure calculations were performed for hexagonal $RENi_5$ (RE = rare earth) compounds in order to investigate reproducibility of lanthanide contraction by ab initio studies. The a and c parameters were optimised using a paraboloid fit, starting from the same initial values for all compounds studied. The trend in lattice parameters across the RE series obtained from the calculations was found to be in general agreement with experimental data. A comparison of results obtained by generalized gradient approximation and generalized gradient approximation with additional Coulomb correlations calculations is presented for several double counting schemes.
Źródło:
Acta Physica Polonica A; 2012, 121, 5-6; 1076-1078
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
First Principles Study of Phonon Dispersion Curved for Yttrium Nitride
Autorzy:
Yurdasan, N.
Gulebaglan, S.
Akyuz, G.
Powiązania:
https://bibliotekanauki.pl/articles/1399824.pdf
Data publikacji:
2013-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
63.20.K-
Opis:
We present first-principles calculations of the structural and lattice-dynamical properties for cubic yttrium nitride. The ground state properties, such as the lattice constant and the bulk modulus, are calculated using a plane wave pseudopotential method within density functional theory. A linear-response approach to density functional theory is used to derive the phonon frequencies. In this work, we present plane-wave pseudopotential calculations within density functional theory and calculate the phonon frequencies for high symmetry points.
Źródło:
Acta Physica Polonica A; 2013, 123, 2; 317-319
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure of Th₇Ru₃
Autorzy:
Sahakyan, M.
Tran, V.
Powiązania:
https://bibliotekanauki.pl/articles/1031027.pdf
Data publikacji:
2018-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.15.Rf
71.18.+y
71.20.-b
74.20.Mn
74.20.Rp
Opis:
We report the results of scalar and fully relativistic electronic structure calculations for nonsuperconducting Th₇Ru₃, using the full-potential linearized-muffin-thin-orbital and full-potential linearized augmented-plane wave methods. The obtained data, including electronic band structures, density of states, Fermi surfaces and electron localization function, reveal the presence of anisotropic spin-orbit coupling but its strength, exposed by splitting energies of the order of 10-40 meV, is much weaker as compared to those of Th₇Fe₃ or Th₇Co₃ superconductors. Moreover, the lack of Van Hove singularity near the Fermi level underscores a key point of the non-occurrence of superconductivity in the studied compound.
Źródło:
Acta Physica Polonica A; 2018, 133, 3; 751-754
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure and Optical Properties of $Ce_{1-x} La_x Pt In$ (0
Autorzy:
Jezierski, A.
Szytuła, A.
Powiązania:
https://bibliotekanauki.pl/articles/1398671.pdf
Data publikacji:
2016-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Ap
71.15.Mb
71.20.Eh
71.23.-k
Opis:
The electronic structure of $Ce_{1-x} La_{x} Pt In$ is studied by means of ab initio full-potential local orbital basis (coherent potential approximation) (FPLO-CPA) and spin polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR-CPA) methods within the densities functional methodologies. In both methods, we have observed decrease of the density of states at the Fermi level versus of La concentration. The theoretical photoemission spectra of LaPtIn and CePtIn are compared with the experimental data and the agreement is good. We have also reported the optical properties of LaPtIn and CePtIn compounds obtained in GGA and GGA+U approximation.
Źródło:
Acta Physica Polonica A; 2016, 129, 1; 109-112
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure of Some Wurtzite Semiconductors: Hybrid Functionals vs. Ab Initio Many Body Calculations
Autorzy:
Kaczkowski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1427431.pdf
Data publikacji:
2012-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.-b
71.20.Nr
Opis:
Using the first-principles projector augmented wave method, the structural and electronic properties of wurtzite crystals, AlN, GaN, InN and ZnO have been calculated. Different exchange-correlation approximations: LDA, LDA+U, GGA, GGA+U and hybrid Heyd-Scuseria-Ernzerhof method were used. We also present the values of band gap calculated within different GW approximations ($G_0W_0,$ $GW_0,$ $GW$ and $U+G_0W_0,$ the last one for materials with shallow d states). In case of structural parameters the best agreement with experiment was obtained for hybrid Heyd-Scuseria-Ernzerhof functional and in case of band gap the best agreement was for $GW$ and $U+G_0W_0$ approximation.
Źródło:
Acta Physica Polonica A; 2012, 121, 5-6; 1142-1144
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure and Magnetic Properties of $Ni_2MnGa_{1-x}Ge_{x}$ and Disordered $Ni_{2}MnSn$ Heusler Alloys
Autorzy:
Pugaczowa-Michalska, M.
Jezierski, A.
Dubowik, J.
Kaczkowski, J.
Powiązania:
https://bibliotekanauki.pl/articles/1810489.pdf
Data publikacji:
2009-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.Be
71.20.-b
Opis:
In this work we present the influence of atomic disorder on the electronic and magnetic properties of $Ni_{2}MnGa_{1-x}Ge_{x}$ and $Ni_{2}MnSn$ Heusler alloys. Ab initio band calculations were performed for the experimental lattice parameters. We applied SPR-KKR-CPA methods in the local spin density approximation.
Źródło:
Acta Physica Polonica A; 2009, 115, 1; 241-243
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-15 z 49

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