First-principles calculations for interstitial Fe impurities in hcp Sc, Y, Ti, and Zr

Magnetic behavior of interstitial Fe impurities in divalent Ca, Sr, and Yb hosts

“…The real-space muffin-tin orbital formalism, within the atomic-sphere approximation ͑RS-LMTO-ASA͒, has been used with success to understand the magnetic and hyperfine behavior of 3d impurities in trivalent and tetravalent Y, Sc, Ti, and Zr hosts. 10,15 Interstitial Fe impurities in these hosts were found to be nonmagnetic, in agreement with experiment, but the trends indicate that interstitial Fe in valence two hosts ͑Ca, Sr, Ba, and Yb͒ may develop a local moment. 11 Recent TDPAD experiments have observed interstitial magnetism at Fe sites in fcc Yb, a behavior which is compatible with results of RS-LMTO-ASA calculations for this system.…”

“…10,11 As noted in Sec. II, spin-polarized calculations give information about the magnetic behavior of the system, while non-spin-polarized calculations should be used to understand moment formation ͑whether the system will exhibit magnetism or be nonmagnetic͒.…”

“…Theoretically, several ab initio approaches have been developed [3][4][5][6] which can be used to investigate the electronic structure, magnetic behavior, and hyperfine interactions associated with impurities in metallic hosts. Recently, lattice relaxation of the host atoms around the impurity have been included in the calculations, [7][8][9] interstitial impurities could be investigated, 10,11 and orbital contributions to the hyperfine field at impurity sites have been evaluated. 12 The Fe impurity in metallic hosts has attracted special attention due to its interesting magnetic properties and its flexibility when used as a probe.…”

Compositional disorder and its influence on the structural, electronic, and magnetic properties ofMgC(Ni1−xCox)3Joseph1, Singh2 2005Phys. Rev. B4110View full textAdd to dashboardCite

“…The first-principles calculations ignoring these effects, thereby assuming a rigid perfect underlying cubic symmetry, find no profound magnetic effects emerging, unlike in the case of Fe impurities in fcc Al or in bcc Zr. [34][35][36][37]40,41 Although in disordered alloys lattice relaxations around an impurity is important, for 3d impurities in a 3d host these effects seem to be less important. [37][38][39] Usually, such effects stem from large atomic size mismatch of the host and the impurity atoms which is, however, not the case for Co and Ni ions.…”

Cálculos Ab Initio da Estrutura Eletrônica e Propriedades Magnéticas de Sistemas Metálicos Bidimensionais

“…Na figura 2.2.2, está representada esquematicamente a parte cttômica do método autoconsistente de espaço direto, dentro do formalismo LMTO-ASA. [12], impurezas e outros defeitos locais em hospedeiros metálicos [2,40,41], e outros sistemas como superficies e defeitos em superficies [9][10][11] (1) 3.40 (1) 3.38 (l) 3.25 (1) 1u camada o.ls Pd(s) (4) 0.12 Pd(S) (4) 0.15 Pd(S-1) (4) o.2o Pd(s) (2) 0.17 Pd(S-l) (4) 0.17 Pd(S-2) (l) 0.13 Pd(S) (6) o.18 Pd(s-1) (3) 0.15 (12) ja camada 0.06 Pd(s-1) (1) o.o1 Pd(S) (4) 0.07 Pd(s-2) (r) 0.0s Pd(s) Q) 0.08 Pd(s-2) (2) o.o8 Pd(s-1) (3) 0.07 (6) 3u camada 0.02 Pd(s) (8) 0.04 Pd(s-l) (4) 0.03 Pd(s-l) (8) 0.05 Pd(s-2) (4) 0.04 Pd(s) (4) 0.05 Pd(s-1) (4) 0.05 Pd(s-2) (2) 0.05 Pd(s-3) (4) 0.03 Pd(s) (6) o.os Pd(s-l) (6) 0.06 Pd(s-2) (3) o.os (24) Capítulo (1) 2.ro (1) 1u camada 0.0e Pd(s) (4) o.o8 Pd(s-l) (4) o.ls Pd(s) 0.13 Pd(S-1) 0.13 (2)…”