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Physica B 404 (2009) 89–94

Contents lists available at ScienceDirect

Physica B

journal homepage: www.elsevier.com/locate/physb

**Study on the ground state of NiO: The LSDA (GGA)+U method
**

Tuo Cai a, Huilei Han b, You Yu a, Tao Gao a,Ã, Jiguang Du a, Lianghuan Hao a

a b

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China College of Mathematics, Sichuan University, Chengdu 610064, China

a r t i c l e in fo

Article history: Received 3 March 2008 Received in revised form 4 October 2008 Accepted 9 October 2008 PACS: 71.15.Ap 71.20.Àb 71.27.+a Keywords: NiO FLAPW GGA+U LSDA+U

abstract

The ground-state properties of NiO have been investigated using the all-electron full-potential linearized augmented plane wave (FLAPW) and the so-called LSDA (GGA)+U (LSDA—local-spin-density approximation; GGA—generalized gradient approximation) method. The calculated result indicates that our estimation of U is in good agreement with experimental data. It is also found that none of the LSDA (GGA) methods is able to provide, at the same time, accurate electronic and structural properties of NiO. Although the GGA+U method can properly predict the electronic band gap, it overestimates the lattice constant and underestimates the bulk modulus. Then only the LSDA+U method accurately reports the electronic and structural properties of NiO. The calculated band gap and the density of states (DOS) show that the material NiO is the charge-transfer insulator, which agrees with the spectroscopy data. The comparison between the charge density of LSDA (not considering U) and that of LSDA+U (considering U) demonstrates that the trend of ionic crystal for NiO is obvious. Crown Copyright & 2008 Published by Elsevier B.V. All rights reserved.

1. Introduction For many materials, the density-functional theory (DFT) [1] within the local-spin-density approximation (LSDA) [2] provides a good description of their ground-state properties. However, the problems arise when the DFT–LSDA approach is applied to materials with the ions that contain incomplete d or f shells, such as transition-metal oxides or heavy fermion systems. For example, the standard LSDA approximation applied to NiO allows the appearance of a forbidden band, which explains the insulating property, but the forbidden gap values are very smaller than the experimental estimations [3]. Furthermore, in the Mott–Hubbard picture of NiO, the d–d Coulomb interaction splits the Ni d subbands into the so-called lower and upper Hubbard bands. The upper Hubbard band has mostly Ni 3d9 character, while the top of the valence band has a 3d8 character, leading to a Mott–Hubbard gap of d–d type. However, in contrast to the Mott–Hubbard model, the energy band gap caused by the Ni 3d correlation is the chargetransfer type between the occupied oxygen 2p and the Ni 3d empty states, which is approved by X-ray absorption [4], X-ray photoemission and bremsstrahlung isochromat spectroscopies data [5] on LixNi1ÀxO. Due to the failure within standard LSDA

Ã Corresponding author. Tel./fax.: +86 28 85405234.

E-mail address: gthhl@163.com (T. Gao).

approximation, some improved methods have been created by a few physical scientists. Several attempts have been proposed to improve the LSDA approach among which the generalized gradient approximation (GGA), the self-interaction correction (SIC), the Hartree–Fock (HF) method, the GW approximation (GWA), the orbital polarized correction and the LSDA are corrected by the on-site Coulomb interaction U (LSDA+U). The GGA [6], which takes into account the radial gradient corrections, can only open a small band gap [7]. Then the SIC [8–10] eliminates the spurious interaction of an electron with itself from the conventional DFT–LSDA method. Compared to the LSDA, the band gap and the magnetic moments are signiﬁcantly increased. However, the band gap still is too small, and the SIC–LSDA method predicts a larger energy band gap for NiO than for FeO and CoO, in contrast to the experimental result [11]. The HF method [12] is appropriate for describing Mott insulators. However, a serious problem of the HF approximation is the unscreened nature of the Coulomb interaction. The so-called value of Coulomb interaction parameter U is rather large (15–20 eV) while screening in a solid leads to much smaller values: 8 eV or less [13,14]. Due to the negligence of screening, the HF energy gap values are 2–3 times larger than the experimental values [12]. For the GWA [15], the problem of screening is addressed in a rigorous way, which may be regarded as an HF theory with a frequency- and orbital-dependent screened Coulomb interaction. The GWA has been applied with success to real

0921-4526/$ - see front matter Crown Copyright & 2008 Published by Elsevier B.V. All rights reserved. doi:10.1016/j.physb.2008.10.009

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systems ranging from simple metals to transition metals but applications to more complex systems have not been feasible up to now due to the large computational task. Another problem in implementing the GWA is that in its practical realization a response function, needed to calculate the screened interaction, is computed with the help of the energy bands and wave functions obtained in the local-density approximation (LDA) calculation [16]. The above methods have offered much better result than the LDA or LSDA while the insufﬁciencies appear at the same time. In the present review, the so-called LSDA+U method will be described in the following section. The LDA+U approximation, which has been proposed by Anisimov et al.[17], seems the most efﬁcient correction. The hypostasis of the correction is to reduce the discrepancies related to the spherical density. The difﬁculty has been settled by introducing an orbital-dependent potential into the LDA. It is a simple particle potential giving a non-zero contribution only for unﬁlled d shells. Recently, NiO has been studied by using various methods. The linear combination of atomic orbitals (LCAO) formalism based on the LSDA+U has been used to perform selfconsistent spin-polarized electronic density calculation on NiO, which has been fulﬁlled by Joseph Hugel et al. [18,19]. The linear mufﬁn-tin orbital (LMTO) method, which has been used by Anisimov et al., has achieved the calculations of NiO. And the socalled LDA+U implemented within the all-electron projector augmented wave (PAW) method has been used to compute the ground state of NiO and its optical properties, which has been completed by O. Bengone et al. [20]. The full-potential linearized augmented plane wave (FLAPW) method within the LDA+U approximation has been calculated by only the electron–energy– loss spectra and the simple electronic properties of NiO [21,22]. The GGA+U approximation within the PAW pseudopotentials method has been studied on the high-pressure characteristics of NiO [23] but we have not found the literature in which the NiO has been studied by the GGA+U approximation within the FLAPW method. For NiO, although its optical and a few electronic properties have been studied within the so-called LSDA+U method by many works, its geometric, magnetic, elastic and electronic properties have not been investigated with the GGA+U method. Thereby, we will research systematically the ground-state properties of NiO using the FLAPW within the LSDA (GGA) and LSDA (GGA)+U methods. Firstly, we evaluate the value of U using the FLAPW method. Secondly, the result of the different calculations within the LSDA(GGA) and LSDA(GGA)+U methods will be discussed with the other calculated results and experimental values. And then we will determine which type of LSDA(GGA)+U method is better able to provide an accurate description for NiO. We will give a conclusion of our work ﬁnally.

-3186.3265 -3186.3270 -3186.3275 -3186.3280 -3186.3285 -3186.3290 -3186.3295 -3186.3300 -3186.3305 0 2000 4000 6000 8000 10000 12000 14000 16000 18000 20000 22000

Energy/Ry

number of k points

Fig. 1. The values of the calculated total energy for NiO as a function of the number of k points in the full Brillouin zone.

much smaller than F0 for atoms. To calculate the effective U, Anisimov and Gunnarsson constructed a supercell and proposed the hopping integrals connecting the 3d orbital of one atom. The number of electrons in this non-hybridizing d-shell was varied 0 and Feff was then calculated from nþ1 n nþ1 n ; À 3d" ; À1 F 0 ¼ 3d" eff 2 2 2 2 nþ1 n nþ1 n À F ; þ F ; À1 (1) 2 2 2 2 where e3dm is the spin-up 3d eigenvalue. The original LDA+U method [17] was based on the LMTO basis set, where the individual orbital and hopping terms can be identiﬁed. This is not possible within the LAPW method, so the method of Anisimov and Gunnarsson [14] cannot be directly applied. Instead, the hybridization can be removed by putting the d states into the core or by performing a two-window calculation [25] and U was then 0 calculated from UÀJ ¼ Feff, where J can be calculated from the atomic values to a good approximation. All the calculations and methods are performed using the WIEN2K package [26]. LSDA, GGA(96) [27] and GGA(06) [28], respectively, are used to deal with the exchange-correlation function. The mufﬁn-tin radii Rmt of Ni and O atoms are 2.2 and 1.6 a.u., respectively. The size of the basis set is given by the product RmtKmax ¼ 7.0, where Kmax is the largest reciprocal space wave vector in the basis set. The separation energy between inner electrons and valence electrons is À6.0 Ry in the calculation of the exchange-correlation energy. The value of GMAX ¼ 14 Ry1/2 is used, which may limit the linear mufﬁn (LM) expansion. GMAX is max.G (magnitude of the largest vector) in charge density Fourier expansion and LM is the value of lattice harmonics expansion. The energy accuracy is less than 0.00001 eV and spin polarization is applied in the SCF cycles. As shown in Fig. 1, the total energy is converged for 2000 k points in the full Brillouin zone. The k-mesh is selected on a special point grid [29]. Therefore, we choose the 2000 k points in the full Brillouin zone for all the calculations.

2. Computational methodology In this paper, we will use the all-electron (FLAPW) method [24], which is among the most accurate method for performing electronic structure calculations for crystals. The U will be ﬁxed within the FLAPW method. The LDA+U method essentially consists of identifying a set of atomic-like orbitals which are treated in a non-LDA manner [17]. Based on the lessons from Hubbard model studies, these orbitals are treated with an orbitaldependent potential with associated on-site Coulomb and exchange interactions, U and J. The meaning of the U parameter was discussed by Anisimov and Gunnarsson [14], who deﬁned it as the cost in Coulomb energy by placing two electrons on the same site. In an atom the U corresponds to F0 of the unscreened Slater integrals [14]. Due to screening, the effective U in solids is

3. Results and discussion Properties of NiO were calculated using the procedure described in the preceding section. The results of these calculations are discussed in what follows and focus on details related to the evaluation of U, lattice constant, bulk modulus, spin magnetic moments and electronic structure (band gap). Emphasis will be placed on assessing the ability of our estimating value U to

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reproduce experimental results and determining which type of LSDA (GGA)+U is better able to provide an accurate description of NiO. 3.1. Fixing the U For NiO, the values of U and J, which have been calculated by the different methods, are listed in Table 1. The LAPW method ´ calculation achieved by Madsen and Novak [25] evaluates U to 7.3 eV, and Anisimov et al. [17] performing an LMTO–ASA method ascribes 8 eV to U. However, the value 5.4 eV of U is estimated within the LCAO method by Hugel and Kamal [19]. Our estimation for U is 6.2 eV based on the FLAPW method. But the experimental value of U is 5.8 eV from the spectroscopic data [30]. It is clear that our estimation for U is in better agreement with the experimental value than others’. 3.2. Geometry, elastic and magnetic properties ˚ The optimized lattice constant a (A), the calculated spin magnetic moments ms (mB), the bulk modulus B (GPa) and the corresponding experimental data are listed in Table 2. The results demonstrate that the LSDA+U provides a better estimate of the lattice constant than LSDA compared with the experiment, the lattice constant is more severely overestimated by GGA(96)+U than by GGA(96), and the GGA(06)+U also overestimates the lattice constant. It is clear that the optimized lattice constant ˚ ˚ (GGA96+U) 4.30 A is the biggest while the (LSDA) 4.075 A is the smallest in all the optimized lattice constants, which is consistent with the result that the LSDA systematically underestimates the equilibrium lattice constants [31]. In terms of the spin magnetic

Table 1 Values of U (eV) and J (eV) calculated with the different methods. U FLAPW (present) LAPWa LMTO–ASAb LCAOc Expt.d

a

moments, the LSDA+U, GGA(96)+U and GGA(06)+U provide good results, which are in agreement with the biggest experiment and overestimate ms by 0.1, 0.09 and 0.1mB, respectively. For the bulk moduli, the LSDA+U provides an improved calculated result compared with LSDA, although both results overestimate B. We cannot conﬁrm which type can accurately estimate B due to too many different experimental values. However, as a whole, the LSDA+U can more accurately describe the structural properties and bulk moduli than the other methods. 3.3. Density of states The calculated densities of states (DOS) and the projected densities of states (PDOS) of Ni 3d states and O 2p states are shown in Fig. 2 (LSDA+U), Fig. 3 (LSDA), Fig. 4 (GGA96+U), Fig. 5 (GGA96), Fig. 6 (GGA06+U) and Fig. 7 (GGA06). Figs. 3, 5 and 7, show that the ground state of NiO is regarded as the metal, which is unacceptable for the DFT–LSDA (GGA96, GGA06). However, Fig. 2 (LSDA+U), Fig. 4 (GGA96+U) and Fig. 6 (GGA06+U), can explain that the ground state of NiO is the insulator. The band gaps, which are calculated from Figs. 2, 4 and 6, mainly between O 2p states at the top of the valence band and primarily Ni 3d states at the bottom of the conduction band are listed in Table 3. For NiO, the ground state is the charge-transfer insulator, which is seen from the band gap in Figs. 2, 4 and 6, which was interpreted by the

4 2 0 -2 -4 -6 0.9 0.6 0.3 0.0 -1 -2 3 2 1 0 -2 -4 -10 -5 0 5 10 15 EF Total

DOS/(1/eV)

O-2p

J 1.36 1.36 0.95 1.12 –

6.2 7.3 8.0 5.4 5.8

Ni-3d

**´ Madsen and Novak,[25]. Anisimov et al. [17]. c Hugel and Kamal [19]. d Fuggle et al. [30].
**

b

Energy (eV)

Fig. 2. The density of states of NiO calculated with LSDA+U.

Table 2 ˚ Calculated and experimental values of the optimized lattice constant a (A), calculated spin magnetic moments ms (mB) and bulk moduli B (GPa). ˚ a (A) LSDA LSDA+U GGA(96) GGA(96)+U GGA(06) GGA(06)+U Expt.

a

ms (mB) 0.05 2.00 1.90 1.99 1.65 2.00 1.64b, 1.77c, 1.90d

B (GPa) 296.2 202.2 169.9 167.9 196.1 202.9 145e, 190f, 199g, 205h

4.075 4.180 4.236 4.300 4.158 4.236 4.168a

**Wyckoff [32]. Alperin [33]. Fender et al. [34]. d Barin [35]. e Duplessis [36]. f Notis [37]. g Clenenden and Drickamer [38]. h Wang [39].
**

b c

8 6 4 2 0 -2 -4 -6 1.2 0.8 0.4 0.0 -0.4 -0.8 -1.2 6 4 2 0 -2 -4 -6 -10 -5 0

EF

Total

DOS (1/eV)

O-2p

Ni-3d

5

10

15

Energy (eV)

Fig. 3. The density of states of NiO calculated with LSDA.

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4 2 0 -2 -4 0.9 0.6 0.3 0.0 -0.8 -1.6 3 2 1 0 -2 -4 -10 -5 0 5 10 15 EF Total

O-2p

Ni-3d

6 4 2 0 -2 -4 -6 1.2 0.9 0.6 0.3 0.0 -0.5 -1.0 -1.5 5.0 2.5 0.0 -2 -4 -6 -10 -5 0

EF

Total

DOS (1/eV)

DOS (1/eV)

O-2p

Ni-3d

5

10

15

Energy (eV)

Fig. 4. The density of states of NiO calculated with GGA96+U.

Energy (eV)

Fig. 7. The density of states of NiO calculated with GGA06.

6 4 2 0 -2 -4 -6 0.9 0.6 0.3 0.0 -0.3 -0.6 -0.9 -1.2 -1.5 4 2 0 -2 -4 -10 -5 0

EF

Total

**Table 3 Calculated and experimental band gap (Eg in eV).
**

Basis set FLAPW LMTO–ASAa FLMTOb LCAOc

**Method LSDA+U GGA(96)+U GGA(06)+U LDA+U
**

O-2p

LDA+U 3.4

LSDA+U Expt. 4.1 4.0d,4.3e

DOS (1/eV)

Eg

a

4.04

4.31

3.4

3.1

Ni-3d

**Anisimov [41]. Dudarev [42]. c Hugel and Kamal [19]. d ¨ Hufner et al. [43]. e Sawatzky and Allen [44].
**

b

5

10

15

Energy (eV)

Fig. 5. The density of states of NiO calculated with GGA96.

4 2 0 -2 -4 -6 0.9 0.6 0.3 0.0 -0.5 -1.0 -1.5 3 2 1 0 -2 -4 -10 -5 0 5 10 15 EF Total

DOS (1/eV)

O-2p

The calculated and experimental band gap within the different basis sets and methods is shown in Table 3. The calculated results illuminate that our calculating band gap, 4.04 eV (LSDA+U), 4.31 eV (GGA96+U) is in better agreement with the experimental values than the results of the LMTO–ASA [41] and FLMTO [42] methods from Table 3. The band gap 3.4 eV (GGA06+U) as well as the 3.1 eV (LMTO–ASA, LDA+U) and 3.4 eV (FLMTO, LDA+U) are smaller than the experimental data. The calculated data 4.04 eV (LSDA+U) are approximately equal to the data 4.1 eV (LCAO, LSDA+U) [19]. Taken as a whole, the results show that the LSDA+U, GGA96+U and GGA06+U all provide a good description of the ground state for NiO; however, the band gap data indicate that superior result is obtained with the LSDA+U method.

**3.4. Charge distributions and electron localization
**

Ni-3d

Energy (eV)

Fig. 6. The density of states of NiO calculated with GGA06+U.

spectroscopy data [40]. The Dn (the number spin upÀthe number spin down), which is calculated from the DOS in Figs. 2, 4 and 6, are 1.98, 2.00 and 2.01, respectively. It is found that Dn is in good agreement with the corresponding calculated spin magnetic moments data.

For the (0 0 1) plane of the NiO crystal structure, the charge density distributions are plotted in Fig. 8 (LSDA), Fig. 9 (LSDA+U), Fig. 10 (GGA96), Fig. 11 (GGA96+U), Fig. 12 (GGA06) and Fig. 13 (GGA06+U). It is clearly shown that the value of the isosurface is marked between the Ni atoms and the O atoms in each ﬁgure. Compared to Fig. 8 (LSDA), the corresponding value of the isosurface between the Ni atoms and the O atoms decreases in Fig. 9 (LSDA+U), which illustrates the trend of the ionic crystal for material NiO. Obviously, the same result is found in Fig. 10 (GGA96) and Fig. 11 (GGA96+U), while the same result is not seen in Fig. 12 (GGA06) and Fig. 13 (GGA06+U). The reason may be that the correction of U is too little for the GGA06. Finally, Fig. 11 (GGA96+U) could powerfully describe the electron localization in which the value of the isosurface between the Ni atoms and the O atoms is least in all the ﬁgures. The above results demonstrate

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T. Cai et al. / Physica B 404 (2009) 89–94 93

Fig. 8. The charge density in the (0 0 1) plane of NiO with LSDA.

Fig. 11. The charge density in the (0 0 1) plane of NiO with GGA96+U.

Fig. 9. The charge density in the (0 0 1) plane of NiO with LSDA+U.

Fig. 12. The charge density in the (0 0 1) plane of NiO with GGA06.

Fig. 10. The charge density in the (0 0 1) plane of NiO with GGA96.

that the LSDA+U and GGA96+U can better describe the ionicity of NiO than the LSDA and GGA96, and the GGA96+U provides a little better description for ionicity than the LSDA+U method.

Fig. 13. The charge density in the (0 0 1) plane of NiO with GGA06+U.

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4. Conclusions The ﬁrst-principles all-electron FLAPW technique has been used to perform the high-precision calculations of NiO within the LSDA (GGA) and LSDA (GGA)+U methods, respectively. The estimated value U (6.2 eV) based on the FLAPW method is well in agreement with the experimental data (5.8 eV). The groundstate properties of NiO were calculated using the LSDA (GGA) and LSDA (GGA)+U (6.2 eV) methods. The above results shed light on how the LSDS (GGA)+U calculations affect various ground state properties of NiO. In ˚ short, the optimized lattice constant (4.180 A), calculated spin magnetic moments ms (2.00mB), bulk moduli B (202.2 GPa) and band gap (4.04 eV) by the LSDA+U method are in better agreement with the corresponding experimental data than the other methods. Thereby, we will investigate whether the FLAPW and LSDA +U methods are applicable to all the transition-metal oxides, and then the results of those calculations will be reported in future publications. References

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