Towards New Half-Metallic Systems: Zinc-Blende Compounds of Transition Elements with N, P, As, Sb, S, Se, and Te

Abstract

We report systematic first-principles calculations for ordered zinc-blende compounds of the transition metal elements V, Cr, Mn with the sp elements N, P, As, Sb, S, Se, Te, motivated by recent fabrication of zinc-blende CrAs, CrSb, and MnAs. They show ferromagnetic half-metallic behavior for a wide range of lattice constants. We discuss the origin and trends of half-metallicity, present the calculated equilibrium lattice constants, and examine the half-metallic behavior of their transition element terminated (001) surfaces.

2nd Version: lattice constants calculations added, text revised

Cited by in corpus (42)

• Half-metallic ferromagnets: From band structure to many-body effects
• Introduction to half-metallic Heusler alloys: Electronic Structure and Magnetic Properties
• Half-metallic ferromagnetism and structural stability of zincblende phases of the transition-metal chalcogenides
• Orbital magnetism in the half-metallic Heusler alloys
• Appearance of Half-Metallicity in the Quaternary Heusler Alloys
• Theory of the Magnetic Moment in Iron Pnictides
• The effect of the spin-orbit interaction on the band gap of half-metals
• Half-metallic ferromagnets for magnetic tunnel junctions
• Improved half-metallic ferromagnetism of transition-metal pnictides and chalcogenides calculated with a modified Becke-Johnson exchange potential
• First-principles investigation of half-metallic ferromagnetism of half-Heusler compounds XYZ
• Stability of ferromagnetism in the half-metallic pnictides and similar compounds: A first-principles study
• A review of the electronic and magnetic properties of tetrahedrally bonded half-metallic ferromagnets
• Ab-initio calculation of the effective on-site Coulomb interaction parameters for half-metallic magnets
• Towards half-metallic interfaces: the Co${}_2$CrAl/InP contacts
• Cubic MnSb: epitaxial growth of a predicted room temperature half-metal
• Half metallic digital ferromagnetic heterostructure composed of a $\delta$-doped layer of Mn in Si
• First principles theoretical studies of half-metallic ferromagnetism in CrTe
• Tunable spin transport in CrAs: role of correlation effects
• Multilayers of Zinc-Blende Half-Metals with Semiconductors
• Searching for hexagonal analogues of the half-metallic half-Heusler XYZ compounds
• Half-metallic ferromagnetism induced by dynamic electron correlations in VAs
• Exchange interactions and Curie temperatures in Cr-based alloys in Zinc Blende structure: volume- and composition-dependence from first-principles calculations
• Effect of the double-counting functional on the electronic and magnetic properties of half-metallic magnets using the GGA+U method
• Electronic and magnetic properties of the (111) surfaces of NiMnSb
• Half-metallicity in Armchair Boron Nitride Nanoribbons: A First-Principles Study
• Defects in CrAs and related compounds: a route to half-metallic ferrimagnetism
• Intrinsic Half-metallicity in Edge Fluorinated Armchair Boron Nitride Nanoribbons
• Boosting Material Modeling Using Game Tree Search
• Breakdown of half-metallic ferromagnetism in zinc-blende II-V compounds
• Electronic correlations in short period (CrAs)${}_n$/(GaAs)${}_n$ ferromagnetic heterostructures
• Electronic structure and X-ray spectroscopy of Cu${}_2$MnAl${}_{1-x}$Ga${}_x$
• Electronic, magnetic, and optical properties of Mn-doped GaSb: a first-principles study
• Influence of defects on the electronic and magnetic properties of half-metallic CrAs, CrSe and CrSb zinc-blende compounds
• Scanning tunneling microscopy of surfaces of half-metals: an ab-initio study on NiMnSb(001)
• Dimension- and Facet-Dependent Altermagnetic Biferroics and Ferromagnetic Biferroics and Triferroics in CrSb
• Spin transport and spin-caloric effects in (Cr,Zn)Te half-metallic nanostructures: Effect of spin disorder at elevated temperatures from first principles
• Theoretical investigation of spin-filtering in CrAs / GaAs heterostructures
• Role of defects and disorder in the half-metallic full-Heusler compounds
• Half-metallic ferrimagnetism in the [Sc${}_{1-x}$V${}_x$]C and [Sc${}_{1-x}$V${}_x$]Si alloys adopting the zinc-blende and wurtzite structures from first-principles
• A first-principle study of half-Heusler alloys CKMg and SiKMg
• Role of defects on the electronic and magnetic properties of CrAs/InAs and CrAs/CdSe half-metallic interfaces
• Half-metallic ferromagnetism in the RbSe and CsTe compounds with CsCl structure: A first-principles study