Electronic structure and properties of beryllium oxide

Ivanovskiĭ, A. L.; Shein, I. R.; Makurin, Yu. N.; Кийко, В. С.; Gorbunova, M. A.

doi:10.1134/s0020168509030017

Cited by 41 publications

(10 citation statements)

References 56 publications

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“…Firstly, we found that for both systems: o-La 2 O 3 :N and t-La 2 O 3 :N the magnetic ground state becomes energetically favorable. In general, the appearance of d 0 magnetism in La 2 O 3 :N is similar to that in some other insulating oxides doped with 2p-impurities and originates from spontaneous spin-polarization of N-2p orbitals, see [2][3][4][5][6][7]18,19]. Namely, from the total densities of states (DOSs) of o-La 2 O 3 :N and t-La 2 O 3 :N shown in Fig.…”

Section: Resultssupporting

confidence: 59%

“…Recent theoretical calculations predicted the appearance of d 0 magnetism in a rather broad family of semiconducting or insulating oxides and nitrides (such as BeO, CaO, MgO, ZnO, HfO 2 , TiO 2 , SnO 2 , AlN, InN etc. ), which is induced by various lattice defects (lattice vacancies or (and) by 2p dopants: B, C, N or O); these predictions are indeed confirmed in recent experiments discussed in [2][3][4][5][6][7]. We underline that the majority of these materials are based on high-symmetric crystals (mainly, cubic), where lattice defects occupy a unique type of atomic positions, and the variations of their magnetic properties were examined [2][3][4][5][6][7] as depending on (i) the type of lattice defects, (ii) their concentration and on (iii) ordering of these defects.…”

Section: Introductionsupporting

confidence: 73%

“…The magnetic properties ot these materials appear from spin polarization of p orbitals, and this effect is the strongest for 2p atoms (carbon, nitrogen or oxygen), for which the Hund energy is close to that of transition metal atoms. In turn, except some perfect crystals such as intrinsic d 0 magnets (highest oxides such as RbO 2 , Rb 4 O 6 , Cs 4 O 6 or several II-V and II-IV compounds such as BaN, SrN, BaC, CaP etc., see [2][3][4][5]), three main types of occurrence of d 0 magnetism are known today: so-called impurity-induced, vacancy-induced and of mixed type: (impurity+vacancy)-induced magnetism [2][3][4]6,7].…”

Section: Introductionmentioning

confidence: 99%

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Magnetic and Electronic Properties of Nitrogen-Doped Lanthanum Sesquioxide La2O3 as Predicted from First Principles

Bannikov

Shein

Ivanovskiĭ

2010

J Supercond Nov Magn

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Using the ab initio FLAPW-GGA method we examine the electronic and magnetic properties of nitrogen-doped nonmagnetic sesquioxide La 2 O 3 emphasizing the role of doping sites in the occurrence of d 0magnetism. We predict the magnetization of La 2 O 3 induced by nitrogen impurity in both octahedral and tetrahedral sites of the oxygen sublattice. The most interesting results are that (i) the total magnetic moments (about 1 μ B per supercells) are independent of the doping site, whereas (ii) the electronic spectra of these systems differ drastically: La 2 O 3 :N with six-fold coordinated nitrogen behaves as a narrow-band-gap magnetic semiconductor, whereas with four-fold coordinated nitrogen is predicted to be a magnetic half-metal. This effect is explained taking into account the differences in N-2p z ↓↑ versus N-2p x , y ↓↑ orbital splitting for various doping sites. Thus, the type of the doping site is one of the essential factors for designing of new d 0 -magnetic materials with promising properties.

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Section: Resultssupporting

confidence: 59%

Section: Introductionsupporting

confidence: 73%

Section: Introductionmentioning

confidence: 99%

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Magnetic and Electronic Properties of Nitrogen-Doped Lanthanum Sesquioxide La2O3 as Predicted from First Principles

Bannikov

Shein

Ivanovskiĭ

2010

J Supercond Nov Magn

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“…In this respect, beryllium oxide (BeO) is an interesting material, which constitutes an intermediate case between ionic compounds and semiconducting binary materials such as BN or ZnO. , In contrast with other alkaline earth oxides, crystalline BeO shows many typical properties of covalent solids: beryllium and oxygen atoms are bound together by sp 3 hybridized bonds in a compact wurzite-type structure. It combines insulating behavior (band gap of ∼10.6 eV) with very high thermal conductivity and high melting point, so it is often used as a refractory material in metallurgy or as a heat-removing insulator in electronics. , A graphitic metastable layered phase, analogous to the stable hexagonal BN, was also predicted …”

Section: Introductionmentioning

confidence: 99%

Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer

et al. 2013

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Single-walled zigzag beryllium oxide (BeO) nanotubes are simulated with an ab initio quantum chemical method. The (n,0) family is investigated in the range from n = 8 (32 atoms in the unit cell and tube radius R = 3.4 Å) to 64 (256 atoms in the cell and R = 27.1 Å). The trend toward the hexagonal monolayer (h-BeO) in the limit of large tube radius R is explored for a variety of properties: rolling energy, elastic modulus, piezoelectric constant, vibration frequencies, infrared (IR) intensities, oscillator strengths, and electronic and nuclear contributions to the polarizability tensor. Three sets of IRactive phonon bands are found in the spectrum. The first one lies in the 0−300 cm −1 frequency range and exhibits a very peculiar behavior: the vibration frequencies do tend regularly toward zero when R increases while their IR intensities do not; the nature of these normal modes is unveiled by establishing a connection between them and the elastic and piezoelectric constants of h-BeO. The second (680−730 cm −1 ) and third (1000−1200 cm −1 ) sets tend regularly, but with quite different slope, to the optical modes of the h-BeO layer. The vibrational contribution of these modes to the two components (parallel and perpendicular) of the polarizability tensor is also discussed. Simulations are performed using the CRYSTAL program which fully exploits the rich symmetry of this class of one-dimensional periodic systems: 4n symmetry operators for the general (n,0) tube.

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“…Due to these unusual features, BeO has low electrical conductivity, a high thermal conductivity, a high melting point and is the hardest material among alkali earth oxides [26]. These characteristics make it interesting for electronic, nuclear, aerospace, and electro-technical applications [39]. We explain in the subsequent section details of our computational method.…”

Section: Introductionmentioning

confidence: 99%

Accurate Electronic, Transport, and Related Properties of Wurtzite Beryllium Oxide (w-BeO)

Bamba¹,

Inakpenu²,

Diakite³

et al. 2017

JMP

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We report details of our ab-initio, self-consistent density functional theory (DFT) calculations of electronic and related properties of wurtzite beryllium oxide (w-BeO). Our calculations were performed using a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) formalism. Unlike previous DFT studies of BeO, the implementation of the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by the work of Ekuma and Franklin (BZW-EF), ensures the full physical content of the results of our calculations, as per the derivation of DFT. We present our computed band gap, total and partial densities of states, and effective masses. Our direct band gap of 10.30 eV, reached by using the experimental lattice constants of a = 2.6979 Å and c = 4.3772 Å at room temperature, agrees very well the experimental values of 10.28 eV and 10.3 eV. The hybridization of O and Be p states in the upper valence bands, as per our calculated, partial densities of states, are in agreement with corresponding, experimental findings.

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Electronic structure and properties of beryllium oxide

Cited by 41 publications

References 56 publications

Magnetic and Electronic Properties of Nitrogen-Doped Lanthanum Sesquioxide La2O3 as Predicted from First Principles

Magnetic and Electronic Properties of Nitrogen-Doped Lanthanum Sesquioxide La2O3 as Predicted from First Principles

Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer

Accurate Electronic, Transport, and Related Properties of Wurtzite Beryllium Oxide (w-BeO)

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