Surface sp half-metallicity of zinc-blende calcium monocarbide

Abstract

Articles you may be interested inBulk and surface half-metallicity: Metastable zinc-blende TiSb J. Appl. Phys. 112, 023712 (2012); 10.1063/1.4739744 First-principles study on the half-metallicity of full-Heusler alloy Co2VGa (111) surface J. Appl. Phys. 111, 093730 (2012); 10.1063/1.4716183 First-principles prediction of half-metallic ferromagnetism in Cu-doped ZnS J. Appl. Phys. 107, 043913 (2010); 10.1063/1.3309771 Half-metallicity at ferromagnetic∕antiferromagnetic interfaces in zincblende transition-metal chalcogenides: A fullpotential linearized augmented plane-wave study within LDA + U J. Appl. Phys. 103, 07C901 (2008); 10.1063/1.2828521First-principles study on half-metallicity at surface and interface of zinc-blende Cr S ∕ Ga As ( 001 ) Recent studies by Gao et al. ͓Phys. Rev. B 75, 174442 ͑2007͔͒ indicate zinc-blende CaC, SrC, and BaC exhibit robust sp half-metallic ferromagnetism with Curie temperatures higher than room temperature. Here we further investigate the surface electronic and magnetic properties of CaC by using the first-principles full-potential linearized augmented plane-wave method. The ͑001͒ surfaces terminated with Ca and C, respectively, and the ͑110͒ surface terminated with both Ca and C are considered. We discuss the surface stabilities from the calculated relaxed surface energies. Electronic structure calculations indicate that the half-metallicity is destroyed for both the Ca-and C-terminated ͑001͒ surfaces; however, the ͑110͒ surface preserves the half-metallic characteristic of the bulk CaC. We further reveal that the atomic magnetic moments of the ͑001͒ surfaces are greatly different from the bulk values, but the difference of atomic magnetic moments between the ͑110͒ surface and the bulk CaC is very small.

Half-metallicity of the bulk and (001) surface of NbFeCrAl and NbFeVGe Heusler compounds: a first-principles prediction

“…So, the investigation of the surface effect on half-metallicity is very important. 32,[60][61][62][63][64][65][66] Here, we investigate the half-metallicity and spin-polarization depending on the terminated (001) surface for NbFeCrAl and NbFeVGe compounds. Owing to the atomic equivalent occupation in the lattice, there are two kinds of terminated (001) surface in type I structure.…”

Investigations on the defects of MgN within coherent potential approximation

“…More recently, NaX (X ¼O, S, Se, Te and Po) [27] has been found to be half metallicity. In addition, Heusler structural GeKCa and SnKCa [28], Mg-or Ca-doped AlN [29] and SnO 2 [30], alkali dioxide RbO 2 [31], and some alkalineearth carbides and nitrides are also confirmed the existence of half metallicity [32][33][34]. Among these HMF, especially, MgN has attracted considerable attention due to its high Curie temperature and fabricated probably [35].…”

Half-metallic Ferromagnetism in the Rocksalt and Zincblende NaX (X=O, S, Se, Te, and Po)

“…Moreover, Zhang [26] has reported that ZB LiC, NaC, and KC compounds are HM ferromagnets, but these compounds with RS structure show nearly HM ferromagnetic properties. Then I-V compounds (Li, Na, K) (N, P, As) have been studied in which nitrides have been found to be HM ferromagnets [27]. Recently, Gao et al [28] have done a theoretical investigation on the alkali-metals compounds MS (M = Li, Na, and K) and they have predicted that all ZB and RS MS except RS LiS are HM ferromagnets with an integer magnetic moment of 1.00μ B per formula unit.…”