The Structural, Electronic, and Magnetic Properties of Binary Heusler Alloys ZCl{sub 3} (Z = Li, Na, K, Rb) with DO{sub 3}-Type Structure from First Principle Calculations
- Shaanxi Normal University, College of Physics and Information Technology (China)
The structural, electronic, and magnetic properties of binary Heusler alloys ZCl{sub 3} (Z = Li, Na, K, Rb) with DO{sub 3}-type structure have been studied by means of the first principle calculations. The calculated results reveal that all four alloys are half-metallic (HM) materials at the stable ferromagnetic ground state. The total magnetic moments (M{sub t}) of LiCl{sub 3}, NaCl{sub 3}, KCl{sub 3,} and RbCl{sub 3} alloys are all 2.000 μ{sub B}/f.u., following the Slater-Pauling rule M{sub t} = 24 − Z{sub t} for the former two alloys, while satisfying the Slater-Pauling rule M{sub t} = 30 − Z{sub t} for the latter two alloys. The spin-up band gaps of the binary Heusler alloys ZCl{sub 3} (Z = Li, Na, K, Rb) are 5.598, 5.687, 6.744, and 6.745 eV at equilibrium lattice constants 7.076, 7.237, 7.588, and 7.819 Å, respectively. The positive cohesion energy and negative formation energy indicate that they are thermodynamically stable. Moreover, wide HM regions for binary Heusler alloys ZCl{sub 3} (Z = Li, Na, K, Rb) show their HM characters are robust when the lattices are expanded or compressed under uniform and tetragonal strains. Finally, the total charge density, magnetic charge density, and charge density difference of the (110) plane for LiCl{sub 3} alloy are analyzed in detail.
- OSTI ID:
- 22919522
- Journal Information:
- Journal of Superconductivity and Novel Magnetism, Vol. 32, Issue 10; Conference: ICSM2018: 6. International Conference on Superconductivity and Magnetism, Antalya (Turkey), 29 Apr - 4 May 2018; Other Information: Copyright (c) 2019 Springer Science+Business Media, LLC, part of Springer Nature; Country of input: International Atomic Energy Agency (IAEA); ISSN 1557-1939
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BINARY ALLOY SYSTEMS
CHARGE DENSITY
COMPUTERIZED SIMULATION
ELECTRONIC STRUCTURE
FORMATION HEAT
GROUND STATES
HEUSLER ALLOYS
LATTICE PARAMETERS
LITHIUM CHLORIDES
MAGNETIC MOMENTS
MAGNETIC PROPERTIES
POTASSIUM CHLORIDES
RUBIDIUM CHLORIDES
SEMIMETALS
SODIUM CHLORIDES
SPIN