Electronic structure and Magnetism in BaMn${}_2$As${}_2$ and BaMn${}_2$Sb${}_2$

Abstract

We study the properties of ThCr${}_2$Si${}_2$ structure BaMn${}_2$As${}_2$ and BaMn${}_2$Sb${}_2$ using density functional calculations of the electronic and magnetic as well experimental measurements on single crystal samples of BaMn${}_2$As${}_2$. These materials are local moment magnets with moderate band gap antiferromagnetic semiconducting ground states. The electronic structures show substantial Mn - pnictogen hybridization, which stabilizes an intermediate spin configuration for the nominally $d^5$ Mn. The results are discussed in the context of possible thermoelectric applications and the relationship with the corresponding iron / cobalt / nickel compounds Ba(Fe,Co,Ni)${}_2$As${}_2$.

References in corpus (12)

• BoltzTraP. A code for calculating band-structure dependent quantities
• Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2
• LaFeAsO${}_{1-x}$F${}_x$: A low carrier density superconductor near itinerant magnetism
• Superconductivity at 22 K in Co-doped BaFe2As2 Crystals
• Electronic Structure and Doping in BaFe${}_2$As${}_2$ and LiFeAs: Density Functional Calculations
• Phase transitions in LaFeAsO: structural, magnetic, elastic, and transport properties, heat capacity and Mossbauer spectra
• Electron Correlations in the Low Carrier Density LaFeAsO0.89F0.11 Superconductor (Tc = 28 K)
• First Order Phase Transition and Superconductivity in BaNi2As2 Single Crystals
• Renormalized behavior and proximity to a magnetic quantum critical point in BaCo${}_2$As${}_2$
• Density functional study of BaNi${}_2$As${}_2$: Electronic structure, phonons and electron-phonon superconductivity
• Superconductivity above 50 K in Tb${}_{1-x}$Th${}_x$FeAsO
• Large Seebeck coefficients in Iron-oxypnictides : a new route towards n-type thermoelectric materials

Cited by in corpus (74)

• The Puzzle of High Temperature Superconductivity in Layered Iron Pnictides and Chalcogenides
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• Electronic Structure of Fe-Based Superconductors
• Hole-doped BaFe2-xCrxAs2 Crystals: A Case of Non-superconductivity
• Structural, Thermal, Magnetic and Electronic Transport Properties of the LaNi2(Ge{1-x}P{x})2 System
• Thermoelectricity in correlated narrow-gap semiconductors
• Competing magnetic ground states in non-superconducting Ba(Fe1-xCrx)2As2
• Ba{1-x}KxMn2As2: An Antiferromagnetic Local-Moment Metal
• Itinerant antiferromagnetism in BaCr${}_2$As${}_2$
• Properties of Binary Transition-Metal Arsenides (TAs)
• Symmetry preserving lattice collapse in tetragonal SrFe_(2-x)Ru_xAs_2 (x = 0, 0.2) -- a combined experimental and theoretical study
• Nd induced Mn spin-reorientation transition in NdMnAsO
• Pressure Induced Metallization of BaMn2As2
• Theory of orbital magnetic quadrupole moment and magnetoelectric susceptibility
• Electronic structure of BaCu${}_2$As${}_2$ and SrCu${}_2$As${}_2$: sp-band metals
• Crystals, magnetic and electronic properties of a new ThCr2Si2-type BaMn2Bi2 and K-doped compositions
• Short- and long-range magnetic order in LaMnAsO
• Electron-hole asymmetry in Co- and Mn-doped SrFe2As2
• Antiferromagnetic structure and electronic properties of BaCr2As2 and BaCrFeAs2
• Narrow Bandgap in beta-BaZn2As2 and Its Chemical Origins
• Persistence of local-moment antiferromagnetic order in Ba(1-x)KxMn2As2
• Synthesis, Structure and Properties of Tetragonal Sr2M3As2O2 (M3 = Mn3, Mn2Cu and MnZn2) Compounds Containing Alternating CuO2-Type and FeAs-Type Layers
• Local moments and symmetry breaking in metallic PrMnSbO
• Coexistence of Half-Metallic Itinerant Ferromagnetism with Local-Moment Antiferromagnetism in Ba{0.60}K{0.40}Mn2As2
• Bulk Synthesis of Iron-based Superconductors
• Magnetic, Thermal, and Transport Properties of Layered Arsenides BaRu2As2 and SrRu2As2
• BaT2As2 Single Crystals (T = Fe, Co, Ni) and Superconductivity upon Co-doping
• Itinerant ferromagnetism in the As 4$p$ conduction band of Ba${}_{0.6}$K${}_{0.4}$Mn${}_2$As${}_2$ identified by x-ray magnetic circular dichroism
• Crystal, magnetic, and electronic structures, and properties of new BaMnPnF (Pn = As, Sb, Bi)
• Large Miscibility Gap in the Ba(Mn_xFe_{1-x})2As2 System
• From Hunds insulator to Fermi liquid: Optical spectroscopy study of K doping in BaMn${}_2$As${}_2$
• Modeling many-body physics with Slave-Spin Mean-Field: Mott and Hund's physics in Fe-superconductors
• Novel weak-ferromagnetic metallic state in heavily doped Ba${}_{1-x}$K${}_x$Mn${}_2$As${}_2$
• Antiferromagnetism in semiconducting SrMn2Sb2 and BaMn2Sb2 single crystals
• Non-Fermi-liquid behaviors associated with a magnetic quantum-critical point in Sr(Co{1-x}Ni{x})2As2 single crystals
• Crystallography and Physical Properties of BaCo2As2, Ba{0.94}K{0.06}Co2As2 and Ba{0.78}K{0.22}Co2As2
• A comparative study of the electronic and magnetic properties of BaFe_2As_2 and BaMn_2As_2 using the Gutzwiller approximation
• Crystal growth, microstructure and physical properties of SrMnSb${}_2$
• Spin reorientation and Ce-Mn coupling in antiferromagnetic oxypnictide CeMnAsO
• Enhanced moments of Eu in single crystals of the metallic helical antiferromagnet EuCo{2-y}As2
• Insulator-to-metal transition and large thermoelectric effect in La${}_{1-x}$Sr${}_x$MnAsO
• Metallic behavior induced by potassium doping of the trigonal antiferromagnetic insulator EuMn2As2
• A Magnetic Transition Probed by the Ce Ion in Square-Lattice Antiferromagnet CeMnAsO
• ARPES observation of Mn-pnictide hybridization and negligible band structure renormalization in BaMn${}_2$As${}_2$ and BaMn${}_2$Sb${}_2$
• Impact of local-moment fluctuations on the magnetic degeneracy of iron arsenide superconductors
• A new class of half-metallic ferromagnets from first principles
• Optical properties of the iron-pnictide analog BaMn2As2
• Itinerant G-type antiferromagnetic order in SrCr${}_2$As${}_2$
• Collinear antiferromagnetism in trigonal SrMn${}_2$As${}_2$ revealed by single-crystal neutron diffraction
• First-principles evidence of Mn moment canting in hole-doped Ba${}_{1-2x}$K${}_{2x}$Mn${}_2$As${}_2$
• Magnetism and superconductivity in the layered hexagonal transition metal pnictides
• Importance of effective dimensionality in manganese pnictides
• Ba{0.4}Rb{0.6}Mn2As2: A Prototype Half-Metallic Ferromagnet
• First-order transitions at the Neel temperatures of trigonal SrMn2P2 and CaMn2P2 single crystals containing corrugated-honeycomb Mn sublattices
• Colossal band renormalization and stoner ferromagnetism induced by electron-antiferromagnetic-magnon coupling
• Itinerant antiferromagnetic BaMn${}_2$Pn${}_2$'s showing both negative and positive magnetoresistances
• Robust antiferromagnetic spin waves across the metal-insulator transition in hole-doped BaMn${}_2$As${}_2$
• Structural Instability and Magnetism of Superconducting KCr${}_3$As${}_3$
• Correlations and incipient antiferromagnetic order within the linear Mn chains of metallic Ti${}_4$MnBi${}_2$
• Physical Properties of $B{a}_{2}M{n}_{2}S{b}_{2}O$ Single Crystals
• Structural Distortion Stabilizing the Antiferromagnetic and Semiconducting Ground State of BaMn${}_2$As${}_2$
• Structure-Property Relationship in Layered BaMn2Sb2 and Ba2Mn3Sb2O2
• Large thermopower in the antiferromagnetic semiconductor BaMn${}_2$Bi${}_2$
• Spin Dynamics in the Antiferromagnetic Oxypnictides and Fluoropnictides: LaMnAsO, LaMnSbO, and BaMnAsF
• Thermopower of the electron-doped manganese pnictide LaMnAsO
• Structural Distortion Stabilizing the Antiferromagnetic and Semiconducting Ground State of NiO
• Hole Doping and Antiferromagnetic Correlations above the N{é}el temperature of the Topological Semimetal (Sr${}_{1-x}$K${}_x$)MnSb${}_2$
• Linear magnetoelectricity in the Zintl phase pnictides (Ba, Ca, Sr)${\mathrm{Mn}}_2{(\mathrm{P},\mathrm{As},\mathrm{Sb})}_2$ from first principles calculations
• Identifying materials with charge-spin physics using charge-spin susceptibility computed from first principles
• Synthesis, structure and properties of layered phosphide nitrides $Ak$Th${}_2$Mn${}_4$P${}_4$N${}_2$ ($Ak$ = Rb, Cs)
• Spin dynamics in itinerant antiferromagnet SrCr${}_2$As${}_2$
• Local-moment magnetism in Mn-based pnictides
• Doping-dependent orbital magnetism in Chromium pnictides