Electronic properties of bilayered manganite Ca(2.5)Sr(0.5)GaMn(2)O(8) from first-principles calculations
Апстракт
By means of first-principles calculations using spin-polarized generalized gradient approximation method and ultrasoft pseudopotentials, the electronic and magnetic structure of the recently synthesized orthorhombic phase of bilayer manganite Ca(2.5)Sr(0.5)GaMn(2)O(8) compound is obtained. Our calculations have shown that the specific antiferromagnetic ordering, in accordance with experimental findings, is the most stable one. The total energies calculated for the several possible magnetic states of the title compound in the orthorhombic phase enable us to estimate spin exchange interactions for nearest J(nn)=-1.60 meV and next(-) nearest neighbors J(nnn)=-0.21 meV. Calculated Curie-Weiss temperature in the mean-field approximation is in excellent agreement with the measured magnetic phase transition temperature.
Извор:
Physical Review B: Condensed Matter and Materials Physics, 2008, 77, 21
DOI: 10.1103/PhysRevB.77.212402
ISSN: 1098-0121
WoS: 000257288900006
Scopus: 2-s2.0-44949256156
Колекције
Институција/група
VinčaTY - JOUR AU - Borjan, Zoran AU - Popović, Zoran S. AU - Šljivančanin, Željko AU - Vukajlović, Filip R. PY - 2008 UR - https://vinar.vin.bg.ac.rs/handle/123456789/3483 AB - By means of first-principles calculations using spin-polarized generalized gradient approximation method and ultrasoft pseudopotentials, the electronic and magnetic structure of the recently synthesized orthorhombic phase of bilayer manganite Ca(2.5)Sr(0.5)GaMn(2)O(8) compound is obtained. Our calculations have shown that the specific antiferromagnetic ordering, in accordance with experimental findings, is the most stable one. The total energies calculated for the several possible magnetic states of the title compound in the orthorhombic phase enable us to estimate spin exchange interactions for nearest J(nn)=-1.60 meV and next(-) nearest neighbors J(nnn)=-0.21 meV. Calculated Curie-Weiss temperature in the mean-field approximation is in excellent agreement with the measured magnetic phase transition temperature. T2 - Physical Review B: Condensed Matter and Materials Physics T1 - Electronic properties of bilayered manganite Ca(2.5)Sr(0.5)GaMn(2)O(8) from first-principles calculations VL - 77 IS - 21 DO - 10.1103/PhysRevB.77.212402 ER -
@article{ author = "Borjan, Zoran and Popović, Zoran S. and Šljivančanin, Željko and Vukajlović, Filip R.", year = "2008", abstract = "By means of first-principles calculations using spin-polarized generalized gradient approximation method and ultrasoft pseudopotentials, the electronic and magnetic structure of the recently synthesized orthorhombic phase of bilayer manganite Ca(2.5)Sr(0.5)GaMn(2)O(8) compound is obtained. Our calculations have shown that the specific antiferromagnetic ordering, in accordance with experimental findings, is the most stable one. The total energies calculated for the several possible magnetic states of the title compound in the orthorhombic phase enable us to estimate spin exchange interactions for nearest J(nn)=-1.60 meV and next(-) nearest neighbors J(nnn)=-0.21 meV. Calculated Curie-Weiss temperature in the mean-field approximation is in excellent agreement with the measured magnetic phase transition temperature.", journal = "Physical Review B: Condensed Matter and Materials Physics", title = "Electronic properties of bilayered manganite Ca(2.5)Sr(0.5)GaMn(2)O(8) from first-principles calculations", volume = "77", number = "21", doi = "10.1103/PhysRevB.77.212402" }
Borjan, Z., Popović, Z. S., Šljivančanin, Ž.,& Vukajlović, F. R.. (2008). Electronic properties of bilayered manganite Ca(2.5)Sr(0.5)GaMn(2)O(8) from first-principles calculations. in Physical Review B: Condensed Matter and Materials Physics, 77(21). https://doi.org/10.1103/PhysRevB.77.212402
Borjan Z, Popović ZS, Šljivančanin Ž, Vukajlović FR. Electronic properties of bilayered manganite Ca(2.5)Sr(0.5)GaMn(2)O(8) from first-principles calculations. in Physical Review B: Condensed Matter and Materials Physics. 2008;77(21). doi:10.1103/PhysRevB.77.212402 .
Borjan, Zoran, Popović, Zoran S., Šljivančanin, Željko, Vukajlović, Filip R., "Electronic properties of bilayered manganite Ca(2.5)Sr(0.5)GaMn(2)O(8) from first-principles calculations" in Physical Review B: Condensed Matter and Materials Physics, 77, no. 21 (2008), https://doi.org/10.1103/PhysRevB.77.212402 . .