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Wyświetlanie 1-15 z 29
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:
Electronic and magnetic properties of Ca-doped Mn-ferrite
Autorzy:
Ustundağ, M.
Aslan, M.
Powiązania:
https://bibliotekanauki.pl/articles/1068186.pdf
Data publikacji:
2016-07
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.-b
75.50.Gg
Opis:
Spinel ferrite structures have vast applications, from microwave to radio frequencies. In order to acquire new electronic and optical behavior, divalent cations can be added to normal spinel ferrite structure. This way it is possible to facilitate its usage in material and science technology. In this work we have analyzed the impact of Ca addition to normal spinel manganese ferrite on electronic and magnetic properties by the first-principles calculations. For the exchange-correlation functional, Wu-Cohen, generalized gradient approximation method was used for electron-electron interactions. The calculation of electronic band structures is based on full potential linear augmented plane wave method. The calculated density of states shows that the addition of Ca ions has a significant impacts on the electronic and magnetic structure.
Źródło:
Acta Physica Polonica A; 2016, 130, 1; 362-364
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic structure of TmPdIn
Autorzy:
Penc, B.
Kurleto, R.
Goraus, J.
Starowicz, P.
Szytuła, A.
Powiązania:
https://bibliotekanauki.pl/articles/1065057.pdf
Data publikacji:
2016-06
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.Eh
71.15.Mb
79.60.Bm
Opis:
Electronic structure of a ternary TmPdIn compound, which crystallizes in the hexagonal ZrNiAl-type structure, was studied by X-ray photoemission spectroscopy and ultraviolet photoemission spectroscopy. Density of states in the valence band was calculated by means of the augmented plane wave/local orbital method based on density functional theory. The results showed that the valence band is formed mainly of Tm 4f and Pd 4d states. In the ultraviolet photoemission spectra one can distinguish Pd 4d maximum and Tm 4f multiplet peaks, which are displaced with respect to those of pure Tm.
Źródło:
Acta Physica Polonica A; 2016, 129, 6; 1184-1186
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure of $PrCo_2Ge_2$
Autorzy:
Diviš, M.
Vejpravová, J.
Rusz, J.
Prokleška, J.
Sechovský, V.
Powiązania:
https://bibliotekanauki.pl/articles/1813659.pdf
Data publikacji:
2008-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.70.Ch
Opis:
The intermetallic compound $PrCo_2Ge_2$ exhibits very interesting physical properties: antiferromagnetism below $T_N$ = 28 K, an order to order transition at $T_R$ = 8 K, a rich magnetic phase diagram, and huge magnetocrystalline anisotropy as observed by recent experiments on a single crystal in a magnetic field up to 14 T. We performed first principles calculations based on the density functional theory. The localized $4f^2$ configuration of $Pr^{3+}$ was treated using the open core approximation. The electronic densities of states were obtained and the position of the Fermi level was found. The hybridization between the Co-3d, Pr-5d and Ge-4p states is discussed. The calculated magnetic moment of Co is found to be quite small $(m_{Co} < 0.1 μ_B)$. The first principles calculations of the crystal field interaction were performed as well: the obtained crystal field parameters were used as the starting parameters for further refinement in comparison with experimental data of the magnetic susceptibility and specific heat. The crystal field splitting of the 4f states was determined.
Źródło:
Acta Physica Polonica A; 2008, 113, 1; 295-298
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 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 of BiFeO₃ in Different Crystal Phases
Autorzy:
Kaczkowski, J.
Pugaczowa-Michalska, M.
Jezierski, A.
Powiązania:
https://bibliotekanauki.pl/articles/1385201.pdf
Data publikacji:
2015-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
77.84.-s
75.85.+t
75.47.Lx
Opis:
The electronic structure of different phases of BiFeO₃ were calculated by using density functional theory. The DFT+U and semilocal Tran-Blaha modified Becke-Johnson potential were used. DFT+U results are in good agreement with previous calculations. Our results have shown that in case of R3c, Pnma, Pn2₁a BiFeO₃ has G-antiferromagnetic ordering and C-antiferromagnetic in case of Cm space group. In all calculated structures BiFeO₃ is a semiconductor with the band gap: 2.26 eV (2.27 eV) for R3c, 1.91 eV (1.66 eV) for Pnma, 1.99 eV (2.18 eV) for Pn2₁a and 2.09 eV (2.55 eV) for Cm within DFT+U (Tran-Blaha modified Becke-Johnson).
Źródło:
Acta Physica Polonica A; 2015, 127, 2; 266-268
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The Quasiparticle Electronic Energy Bands of the Cubic KMgF₃ Perovskite under Pressure Effect
Autorzy:
Syrotyuk, S.
Shved, V.
Klysko, Yu.
Powiązania:
https://bibliotekanauki.pl/articles/1030878.pdf
Data publikacji:
2018-04
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Ap
71.15.Mb
71.15.Qe
Opis:
First-principles calculations have been carried out to study the electronic properties of the KMgF₃ perovskite crystal. On first stage the calculations were performed within the generalized gradient approximation. On the second stage we have evaluated the quasiparticle corrections to the generalized gradient approximation band structure. These significantly improved electronic energies have been found here for the first time on base of the quasiparticle approach as implemented in the ABINIT code. Also, the pressure dependent parameters of electronic energy band spectra were found in the generalized gradient approximation. For the first time the pressure dependent electronic band energies have been evaluated within the quasiparticle approach. The generalized gradient approximation band gap parameters are in good agreement with the literature data, obtained with local density approximation or generalized gradient approximation exchange-correlation functionals and are much underestimated compared with the experiment. The quasiparticle band gap agrees well with the measured value.
Źródło:
Acta Physica Polonica A; 2018, 133, 4; 990-993
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Magnetic and Electronic Properties of Selected Rare-Earth Chromium Germanides Compounds
Autorzy:
Gil, A.
Makowska-Janusik, M.
Powiązania:
https://bibliotekanauki.pl/articles/1385712.pdf
Data publikacji:
2015-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
75.30.Fv
75.47.Np
71.15.Mb
71.15.Ap
Opis:
The ternary rare-earth compounds exhibit interesting physical and structural properties. These structures changing composition and stoichiometry change drastically their magnetic properties. Some of them, based on chromium germanides were studied experimentally concerning their magnetic properties and up to our knowledge they were never studied theoretically explaining nature of their magnetic behaviour. In the presented work the nature and mechanism of the magnetic and electronic properties of rare-earth chromium germanides is presented. The magnetic and electronic properties of RCrGe₂ and $RCr_{0.3}Ge₂$ (R = Tb, Dy, Ho or Er) were investigated theoretically applying plane-wave density functional theory/Perdew-Burke-Ernzerhof methodology. The computational investigations were performed for the stoichiometric and nonstoichiometric crystal structure with the space group Cmcm. The stoichiometry of the rare-earth chromium germanides compounds has significant effect on the magnetic properties of the investigated material. The theoretical predictions are compared to the experimentally obtained results.
Źródło:
Acta Physica Polonica A; 2015, 127, 2; 385-387
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:
Structural and Electronic Properties of Ternary $Al_x In_{1-x}P$ Alloys
Autorzy:
Bagci, S.
Yalcin, B.
Powiązania:
https://bibliotekanauki.pl/articles/1402552.pdf
Data publikacji:
2015-08
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.55.Ak
71.15.Mb
03.75.Hh
71.90.+q
Opis:
III-V based alloys and heterostructures have much attention due to their great device applications as well as for the development of electronic, optic and optoelectronic devices. Because of this reason, the present study reports an investigation of the structural optimization of ternary alloys $Al_x In_{1-x}P$. Method of WIEN2k code is applied considering Wu-Cohen correlation energy functional based on density functional theory. We have constructed 1× 1× 1 supercell containing 8 atoms in zinc-blende structure. For all studied alloys structure, we have implemented geometric optimization before the volume optimization calculations. In this work, the structural and electronic properties of ternary alloys $Al_x In_{1-x}P$ are presented. The obtained equilibrium lattice constants of studied binary compounds are more compatible with experimental data compared to standard semilocal (LDA-PBE) calculations.
Źródło:
Acta Physica Polonica A; 2015, 128, 2B; B-97-B-99
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure of the Cubic Perovskites $BiMO_3$ (M = Al, Ga, In, Sc)
Autorzy:
Kaczkowski, J.
Jezierski, A.
Powiązania:
https://bibliotekanauki.pl/articles/1399112.pdf
Data publikacji:
2013-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.-b
71.20.Nr
77.84.Bw
Opis:
The electronic structure of four cubic perovskites were calculated by using density functional theory. For electronic structure calculations standard generalized gradient approximation and semilocal Tran-Blaha modified Becke-Johnson potential were used. Nonlocal hybrid Heyd-Scuseria-Ernzerhof functional was used to obtain lattice constants and bulk moduli. Standard generalized gradient approximation results are in good agreement with previous calculations but the band gap calculated within TB-mBJ are significally larger for all compounds. For $BiAlO_3$ this values are: 1.49 eV (GGA) and 2.47 eV (TB-mBJ), $BiGaO_3$: 1.23 eV (GGA) and 2.12 (TB-mBJ), BiInO_3: 0.06 eV (GGA) and 0.83 eV (TB-mBJ), BiScO_3: 0.70 eV (GGA) and 1.38 eV (TB-mBJ).
Źródło:
Acta Physica Polonica A; 2013, 124, 5; 852-854
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The Structural and Electronic Properties of BaO under Epitaxial Strains: First-Principles Calculations
Autorzy:
Yang, Xiong
Wang, Ying
Chen, Yifei
Yan, Huiyu
Powiązania:
https://bibliotekanauki.pl/articles/1191222.pdf
Data publikacji:
2016-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.20.Dg
71.70.Fk
71.15.Mb
Opis:
The structural and electronic properties of alkaline-earth oxide BaO under epitaxial strains are investigated using a first principles density functional theory. The electronic structure is particularly sensitive to the compressive or tensile strain, e.g., the splitting of energy band, the increase of the total density of state, and the shift of the partial density of states. Especially, the trends in the variation of the optical band gap are predicted by two different exchange-correlation potential schemes. Our results indicate that the optical band gaps undergo a decrease for both compressive and tensile strains.
Źródło:
Acta Physica Polonica A; 2016, 129, 1; 64-68
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Electronic Structure and Thermodynamic Properties of RNi₅Sn (R = La, Ce, Pr, Nd) Compounds
Autorzy:
Jezierski, A.
Kaczkowski, J.
Szytuła, A.
Powiązania:
https://bibliotekanauki.pl/articles/1385161.pdf
Data publikacji:
2015-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
71.20.Eh
64.30.Ef
65.40.Ba
Opis:
The electronic structure, pressure and temperature dependence of thermodynamic properties of RNi₅Sn (R = La, Ce, Pr, Nd) compounds are calculated by ab initio full potential local orbital minimum-base(ver. 9 and ver. 14) method. These compounds crystallize in the hexagonal crystal structure (space group $P6_{c}$/mmc, No. 194). The band calculations were performed in the scalar-relativistic mode for the exchange correlation potentials in the form of the Perdew-Burke-Ernzerhof general gradient approximation. In this work we present the band structures of LaNi₅Sn, CeNi₅Sn, NdNi₅Sn and PrNi₅Sn compounds. The thermodynamic properties (bulk modulus, Debye temperature) are calculated in the Debye-Grüneisen model using the equation of states in the form of Birch-Murnaghan, Poirier-Tarantola and Vinet. Our results have shown that values of thermodynamic properties depend on the method of calculations.
Źródło:
Acta Physica Polonica A; 2015, 127, 2; 257-259
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Thermodynamic and Electronic Properties of $OsB_2$ from First-Principles Calculations
Autorzy:
Cheng, Y.
Yang, J.
Wang, Y.
Ji, G.
Chen, X.
Powiązania:
https://bibliotekanauki.pl/articles/1365243.pdf
Data publikacji:
2014-05
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Mb
61.50.Ks
67.25.de
71.20.-b
Opis:
The pressure induced phase transitions of $OsB_2$ from the orthorhombic structure (Orth) to the hexagonal structure (Hex) is investigated by using ab initio plane-wave pseudopotential density functional theory, together with quasi-harmonic Debye model. We find that the pressure-induced phase transition occurs at 2.8 GPa and 12.5 GPa by local density approximation and general gradient approximation, respectively. It is predicted that $OsB_2$ has no phase transition temperature from the Orth structure to the Hex structure. Moreover, the dependences of the relative volume V/$V_0$ on the pressure, thermal expansion coefficient α on the pressure and temperature are also successfully obtained. The electronic properties including energy band, total and partial density of states and electron density difference for two structures are also analyzed. The Mulliken charges and Bond populations for both Orth and Hex structures are also obtained.
Źródło:
Acta Physica Polonica A; 2014, 125, 5; 1186-1190
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-15 z 29

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