Magnetic and structural properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mn>II</mml:mn><mml:mi>A</mml:mi></mml:msup><mml:mtext>−</mml:mtext><mml:mn>V</mml:mn></mml:mrow></mml:math>nitrides

Volnianska, O.; Bogusławski, P.

doi:10.1103/physrevb.75.224418

Cited by 95 publications

(53 citation statements)

References 57 publications

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“…Similarly, spin polarization energies of As and P atoms (−1.24 and −1.37 eV, respectively) explain the weak stability of V Ga in GaP, and the lack of spin stability in GaAs. This trend exists also in bulk II-V crystals [36]. …”

Section: Discussion Of the Resultsmentioning

confidence: 76%

High-spin states of cation vacancies in GaP, GaN, AlN, BN, ZnO, and BeO: A first-principles study

Volnianska

Bogusławski

2011

Phys. Rev. B

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High spin states of cation vacancies in GaP, GaN, AlN, BN, ZnO and BeO were analyzed by first principles calculations. The spin-polarized vacancy-induced level is located in the band gap in GaP, ZnO and BeO. In the nitrides, the stronger exchange coupling forces the vacancy states to be resonant with valence bands, forbids formation of positively charged vacancies in GaN and BN, and allows Al vacancy in p-AlN to assume the highest possible S=2 spin state. The shape of the spin density, isotropic in the zinc blende structure, has a pronounced directional character in the wurtzite structure. Stability of spin polarization of the vacancy states is determined by spin polarization energies of anions, as well as by interatomic distances between the vacancy neighbors, and thus is given by both the lattice constant of the host and the atomic relaxations around the vacancy. Implications for experiment are discussed.

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Section: Discussion Of the Resultsmentioning

confidence: 76%

High-spin states of cation vacancies in GaP, GaN, AlN, BN, ZnO, and BeO: A first-principles study

Volnianska

Bogusławski

2011

Phys. Rev. B

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“…4, the half-metallicity is maintained by the majority spin channel accompanied by the empty minority spin bands. In conclusion, replacement of carbon by boron produced the decrease in the number of valence electrons (per formula unit) by one and subsequent creation of local magnetic moment of 3 µ B on B, conserving the general mechanism of half-metallicity described in earlier publications [1][2][3][4]6].…”

Section: Resultsmentioning

confidence: 97%

“…Recently, an unusual class of ferromagnetic materials [1][2][3] which do not contain transition-metal or rare-earth atoms was proposed and analysed theoretically by ab initio calculations. The predictive power of these calculations has been successfully used to investigate the properties of binary compounds like MgC, CaC, SrC and BaC [4].…”

Section: Introductionmentioning

confidence: 99%

Symmetry Induced Half-Metallic Alkaline Earth Ferromagnets

Adamowicz

Wierzbicki

2009

Acta Phys. Pol. A

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Search for new half-metallic ferromagnetic binary compounds composed of alkaline earth and III (boron) or IV (carbon) elements is reported. Ab initio all-electron density functional theory calculations in the generalised gradient approximation indicate possibility of half-metallic ferromagnetism. This is a new class of theoretically predicted hypothetical materials, without transition metal elements, not as yet discovered experimentally. Ferromagnetism is expected to be induced by suitable crystalline structure with lattice constant above some critical value. The predominant p electrons mechanism seems to be responsible for the formation and interactions of localised magnetic moments on boron or carbon atoms.

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“…같은 시기에, RS 구조의 CaN이 sp 반쪽금속으로 보고되었으며 [9], 이어서 자체조합된 준안정적인 CaN 나노구조가 반쪽금속성을 가진다는 것이 실 험적으로 확인되었다 [10]. Table I.…”

Section: 서 론unclassified

Electronic Structures and Magnetism at the Interfaces of Rocksalt Structured Half-metallic NaN and CaN

Kim¹,

Białek²,

Lee³

2012

Journal of the Korean Magnetics Society

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Table I. l-decomposed electrons within muffin-tin spheres of each atom type in RS NaN-CaN simple interface system. The values of magnetic moments (MMs) calculated for the atoms are also given. Table I과 Table II에 주어진 Magnetism at the interfaces of rocksalt structured half-metals, NaN and CaN were investigated by use of the first-principles band calculations. The electronic structures for the simple interface and mixed interface systems were calculated by the FLAPW (fullpotential linearized augmented plane wave) method. From the calculated number of electrons in muffin-tin spheres of each atom, we found, for the simple interface system, that the magnetic moment of the N atom in the CaN (NaN) side is increased (decreased) compared to those of inner N atoms. For the mixed interface system, the magnetic moments of the interface N atoms are similar to the averaged value for the inner N atoms in CaN and NaN side. Among four interface N atoms, the N atom connected to Na atoms in the upper and down layers has the largest magnetic moment and that connected to Ca atoms has the smallest. The number of p electrons in each N atom and the calculated density of states explain well the above situation.

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Magnetic and structural properties ofIIA−Vnitrides

Cited by 95 publications

References 57 publications

High-spin states of cation vacancies in GaP, GaN, AlN, BN, ZnO, and BeO: A first-principles study

High-spin states of cation vacancies in GaP, GaN, AlN, BN, ZnO, and BeO: A first-principles study

Symmetry Induced Half-Metallic Alkaline Earth Ferromagnets

Electronic Structures and Magnetism at the Interfaces of Rocksalt Structured Half-metallic NaN and CaN

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