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1
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Electronic Structure of Some Wurtzite Semiconductors: Hybrid Functionals vs. Ab Initio Many Body Calculations

100%
Kaczkowski J.
Acta Physica Polonica A
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2012
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vol. 121
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issue 5-6
1142-1144
EN
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.
2
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Bonding Analysis of BiFeO₃ Substituted by Gd³⁺

64%
Pugaczowa-Michalska M., Kaczkowski J.
Acta Physica Polonica A
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2015
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vol. 127
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issue 2
362-364
EN
We present results of first-principles calculations for Bi₅GdFe₆O₁₈ compound in idealized the rhombohedral R3c structure for a variety of magnetic ordering. Within DFT+U approach it is found that the insulating ground state with the G-type antiferromagnetic arrangement of Fe sublattice gives a minimal total energy for BiFeO₃ substituted by magnetically active Gd³⁺. The Bi₅GdFe₆O₁₈ compound has nonzero total magnetic moment, which arises from antiparallel spin moments on Fe sites and reduced spin moment on Gd. Chemical bonding of the studied compound is analyzed using partial density of states, electron localization function and charge density distribution.
3
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DFT+U Calculations of Transition Metal Doped AlN

64%
Kaczkowski J., Jezierski A.
Acta Physica Polonica A
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2009
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vol. 116
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issue 5
924-926
EN
The electronic structure of transition metal (TM = V, Cr, Mn, Fe) doped aluminium nitride was presented. The calculations were made within the DFT and DFT+U approach and the supercell approximation. The effective interaction parameter Hubbard U for mentioned compounds was determined within linear response approach in contrast to the other type of calculations which treated this factor as an adjustable parameter.
4
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Ab Initio Calculations of Magnetic Properties of Wurtzite Al_{0.9375}TM_{0.0625}N (TM = V, Cr, Mn, Fe, Co, Ni)

64%
Kaczkowski J., Jezierski A.
Acta Physica Polonica A
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2009
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vol. 115
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issue 1
275-277
EN
The electronic structure of transition metal (TM) doped aluminium nitride was presented. The calculations were made within density functional theory and supercell approximation. It was found that the ferromagnetic ground states were possible without additional dopants in V-, Cr-, Mn-doped AlN.
5
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Electronic Structure of the Cubic Perovskites BiMO_3 (M = Al, Ga, In, Sc)

64%
Kaczkowski J., Jezierski A.
Acta Physica Polonica A
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2013
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vol. 124
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issue 5
852-854
EN
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).
6
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Electronic Structure of Ternary Antimonides YbPdSb

51%
Hermanowicz M., Jezierski A., Kaczkowski J., Kaczorowski D.
Acta Physica Polonica A
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2009
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vol. 115
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issue 1
226-228
EN
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.
7
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Orthorhombic Phase of La_{0.5}Bi_{0.5}NiO₃ Studied by First Principles

51%
Kaczkowski J., Pugaczowa-Michalska M., Jezierski A.
Acta Physica Polonica A
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2018
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vol. 133
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issue 3
408-410
EN
The aim of presented first principles study of La_{0.5}Bi_{0.5}NiO₃ is to investigate electronic structure of orthorhombic phase Pbnm. The calculations show that metallicity and magnetism of the system are strongly related with hybridization between Ni 3d and O 2p. To improve the quality of the electronic structure description of the system, especially the treatment of correlation for the Ni 3d, we employ GGA, LDA, and GGA+U, LDA+U. The LSDA results give good agreement with experiment. Thus, the screening effects originating from the hybridized Ni 3d and O 2p electrons are sufficiently strong that they reduce the electronic correlations in the La_{0.5}Bi_{0.5}NiO₃, making it a weakly correlated metal.
8
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Electronic Structure and Magnetic Properties of La_{1-x}Ce_{x}Pb_3 and La_{1-x}Pr_{x}Pb_3 Alloys

51%
Jezierski A., Kaczkowski J., Cichorek T.
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vol. 125
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issue 1
111-114
EN
The electronic structure and magnetic properties of La_{1-x}Ce_{x}Pb_3 and La_{1-x}Pr_{x}Pb_3 are studied using the spin-polarized relativistic Korringa-Kohn-Rostoker coherent potential approximation method within the local spin density approximation. The calculated density of states at the Fermi level increases with the increase of the concentration. The dependence of spin and orbital magnetic moments of La_{1-x}Ce_{x}Pb_3 and La_{1-x}Pr_{x}Pb_3 (0 < x < 1) on the concentration is also reported. The densities of states at the Fermi energy are dominated by Ce(Pr) 4f_{5/2} and 4f_{7/2} states.
9
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Electronic Structure of BiFeO₃ in Different Crystal Phases

51%
Kaczkowski J., Pugaczowa-Michalska M., Jezierski A.
Acta Physica Polonica A
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2015
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vol. 127
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issue 2
266-268
EN
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).
10
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Electronic Structure and Thermodynamic Properties of RNi₅Sn (R = La, Ce, Pr, Nd) Compounds

51%
Jezierski A., Kaczkowski J., Szytuła A.
Acta Physica Polonica A
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2015
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vol. 127
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issue 2
257-259
EN
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.
11
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Electronic and Magnetic Properties of Co_{3}V_{2}O_{8} Compound

51%
Jezierski A., Szymczak R., Szymczak H., Kaczkowski J.
Acta Physica Polonica A
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2009
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vol. 115
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issue 1
238-240
EN
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.
12
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Electronic Structure and Magnetic Properties of Ni_2MnGa_{1-x}Ge_{x} and Disordered Ni_{2}MnSn Heusler Alloys

51%
Pugaczowa-Michalska M., Jezierski A., Dubowik J., Kaczkowski J.
Acta Physica Polonica A
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2009
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vol. 115
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issue 1
241-243
EN
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.
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