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Chinese Science Bulletin

© 2008 SCIENCE IN CHINA PRESS

Springer

Electronic structure and physical properties of stable


and metastable phases in YN: Density-functional theory
calculations
GUAN PengFei1, WANG ChongYu1,2,3† & YU Tao1
1
Central Iron and Steel Research Institute, Beijing 100081, China;
2
Chinese Center of Advanced Science and Technology (World Laboratory), P.O. Box 8730, Beijing 100080, China;
3
Department of Physics, Tsinghua University, Beijing 100084, China

Local density functional is investigated using the full-potential linearized augmented plane wave
(FP-LAPW) method for YN in the hexagonal structure and the rocksalt structure and for hexagonal
structures linking a layered hexagonal phase with wurtzite structure along a homogeneous strain
transition path. It is found that the wurtzite YN is unstable and the layered hexagonal phase, labeled as
ho, in which atoms are approximately fivefold coordinated, is metastable, and the rocksalt ScN is stable.
The electronic structure, the physical properties of the intermediate structures and the energy band
structure along the transition are presented. It is noticeable that the study of ScN provides an oppor-
tunity to apply this kind of material (in wurtzite[h]-derived phase).

FLAPW, energy band, phase transition

COMPUTATIONAL PHYSICS
Transition metal nitrides have a wide range of techno- ScN is a semiconductor. The calculations[8] have also
logical applications, due to their excellent physical shown that ScN, YN, GdN and LaN are indirect semi-
properties that include high hardness, mechanical conductors with gaps of about 1―2 eV, and ScN has a
strength and high melting point. These materials crystal- very small lattice mismatch with GaN (<2%), which
lize in the rocksalt structure and can be either metallic or perhaps can be useful for combining ScN with GaN into
semiconducting[1]. Also more people have used local a GaN/ScN heterostructure or ScGaN alloy. A similar
density functional in order to research the electronic situation also occurs in YN and InN. Most of the previ-
structure and physical properties of materials[2–4]. Fur- ous studies on ScN mainly focused on the ground-state
thermore, there has also been a long interest in another structure (the rocksalt phase), while Farrer and Bel-
transition metal nitride: namely ScN. Recently, achieved laiche[10] reported on the discovery of another metastable
was the smooth epitaxial growth of singly oriented ScN phase in ScN, i.e. a layered hexagonal (nonpolar) phase
films[5–7], showing the possibility of using ScN as an that is five-times coordinated (denoted as hc-ScN, a
electronic material. ScN is believed to be a narrow-gap phase similar to that found in MgO[11]) which has a total
semiconductor and its lattice constant is very similar to energy that is about 316 meV/(2 atoms)[10] higher than
that of GaN (a wide-gap semiconductor), and then com- the value calculated from the ground-state rocksalt phase
bining the two kinds of semi-conductors into the form of of ScN[12–14]. Ranjan et al.[15] predicted that applying a
heterostructure could be of great interest in the fabrica- Received May 14, 2008; accepted July 3, 2008
tion of electronic devices. The first-principles calcula- doi: 10.1007/s11434-008-0414-2

Corresponding author (email: cywang@tsinghua.edu.cn)
tions using some techniques, such as screened-exchange Supported by the National Basic Research Program of China (Grant No.
(SX) and quasi-particle corrections[8,9], have shown that 2006CB605102)

www.scichina.com | csb.scichina.com | www.springerlink.com Chinese Science Bulletin | October 2008 | vol. 53 | no. 20 | 3131-3137
compression in-plane strain to hc-ScN can result in a from wurtzite structure to ho structure.
very high piezoelectric response, as well as the tuning of
the electronic band gap in a large visible range. In other 1 Crystal structures
words, it can be a multifunctional material. The super-
We investigated a particular kind of hexagonal crystal
lattices were studied[16,17] which are composed of alter-
structure that is characterized by three parameters, i.e.
nating n layers of ScN with n layers of GaN (or InN). It
the lattice constant a, the c/a ratio and the internal pa-
is found that the superlattices undergo an isostructural
rameter u that determines the relative position of the two
phase transition (from a wurtzite-derived phase to an
ideal hexagonal closed-packed sublattices. The primitive
h-derived phase) in the presence of a hydrostatic pres-
lattice vectors of this structure are[10]
sure, and such a phase transition is also accompanied by
the changes of the optical and dynamical properties. ⎛1 3 ⎞
a1 = a ⎜⎜ x − y ⎟, (1)
Some of these properties are technologically promising, ⎝2 2 ⎟⎠
e.g. when the portion of the nontransition metal cations
⎛1 3 ⎞
increases, the band gap of the super-lattices is predicted a2 = a ⎜⎜ x + y ⎟, (2)
⎝2 2 ⎟⎠
to range from near infrared to green for wurtzite-derived
InN/ScN superlattices and from near infrared to a3 = cz , (3)
blue/ultraviolet for GaN/ScN systems in their wurtz- where a and c are the two different lattice parameters,
ite-derived phase. c/a is the axial ratio, and x, y, z are the unit vectors along
Little and Kordesch[18] grew ScGaN using the sput- the Cartesian axes. The primitive unit cell contains four
tering technique and reported on amorphous or micro- atoms: two atoms of type A (e.g. N) located at r1 and r2
crystalline films and a linearly decreasing optical band separately, and two atoms of type B (e.g. Sc) located
gap (from 3.5 down to 2.0 eV) with Sc concentration separately at r3 and r4, where
increasing[18]. Recently, using the molecular beam epi- 1 2
taxy technique, Costel et al[19] reported on the growth r1 = a1 + a2 , (4)
3 3
evidence for the metastable layered hexagonal phase.
2 1 1
Also, they have suggested that for ScxGa1−xN, at the r2 = a1 + a2 + a3 , (5)
3 3 2
range of x < 0.17 it has a wurtzite-like structure but with
1 2
local lattice distortions and an anisotropic lattice expan- r3 = a1 + a2 + ua3 , (6)
3 3
sion occurs with x increasing, where a increases much
more than c, so the value of c/a decreases. 2 1 ⎛1 ⎞
r4 = a1 + a2 + ⎜ + u ⎟ a3 , (7)
In this paper, we present our results on the phase sta- 3 3 ⎝2 ⎠
bility investigation of YN. It is found that for YN, where u is the dimensionless internal parameter. As is
wurtzite phase is unstable towards an intermediate known, in the ideal wurtzite structure (Figure 1(a)) with
structure between wurtzite and rocksalt, which is called space group P63mc, characterized by equal bond lengths,
ho structure, and will be described in detail below. We c/a is 8 / 3 and u is 3/8, and in the hexagonal structure
here present energy band structures and charge densities (Figure 1(b)) with space group P63/mmc, which has
exhibiting the formation of the new bonds as we move been found in MgO and is nearly five-times coordi-

Figure 1 The structure of YN. (a) Ideal wurtzite structure; (b) hexagonal structure; (c) rocksalt structure.

3132 GUAN PengFei et al. Chinese Science Bulletin | October 2008 | vol. 53 | no. 20 | 3131-3137
ARTICLES
Table 1 Crystal parameters in wurtzite, ho, and rocksalt structures the hexagonal (ho) structure and the wurtzite structure,
Ideal WZ ho RS respectively. With respect to the N2 molecule, the bond
c/a 1.633 about 1.2 a) 1.00
length is calculated to be 0.11 nm within the GGA,
u 3/8 1/2 1/2
which is in good agreement with other calculations[8].
b/a 1.00
3 3 The experimental value is 0.1098 nm[25].
v 1/3 1/3 1/2
Point group Fm3m P63mmc P63/mc
3 Results and discussion
Polarity nonpolar nonpolar polar
a) It is determined by total energy minimizations, described later in 3.1 Lattice parameters and total energy properties
paper.
The lattice constants, bulk moduli and total energy are
obtained using the GGA and listed in Table 2. Where
nated[11], u is 1/2. The parameters u and c/a, however,
possible, we have included the results of other ab initio
are not independent of each other, because for any given
calculations and measurements.
value of c/a specifying a uniaxial strain. u must be de-
termined such that there is no force on the atoms. We Table 2 Comparison between the LDA-predicted properties of the RS-,
ho- and WZ-YN. a, c/a, u, V and B0 are the in-plane lattice constant, axial
can find that near the ideal wurtzite structure, u in-
ratio, internal parameter, volume of the primitive cell, and bulk modulus,
creases linearly with the decrease of c/a but eventually it respectively. dnn denotes the distance between the nearest neighbors. ∆E is
starts varying faster and then locks into a value of 1/2, the difference in total energy between the considered phase and the rock-
salt structure
and the two bond lengths perpendicular to the mirror
Property RS-YN ho-YN WZ-YN
plane are almost equal to the three bond lengths in the
a (Å) 4.91 4.03 3.73
plane. Then the space group changes from P63mc to 4.85[8] – –
P63/mmc due to the introduction of an extra mirror Expt. 4.877[27] – –
plane. It is different from the layered material h-BN, as c/a 1 1.220 1.633
is well known, h-BN structure is essentially three-fold u 1/2 1/2
0.3825
(0.3811)
coordinated because u is the dimensionless internal pa- 3
V (Å ) 59.45 (61.63) 69.54 (72.50) 73.58 (69.54)
rameter. 57.04[8] – –
B0 (GPa) 159 128 114
2 Calculation methodology

COMPUTATIONAL PHYSICS
163[8] – –
dnn (Å) 2.46 2.33―2.46 2.27―2.33
The calculations are performed in the framework of
∆E (eV/2 atoms) 0 +0.141 +0.313
density functional theory[20,21]. We have employed the
full potential linearized augmented plane wave (FP-
It is found that rocksalt is the ground-state structure
LAPW)[22] method as implemented in the WIEN2K
of YN, with a = 4.91 Å, B0 = 159 GPa, in a good agree-
code[23]. The exchange and correlation effects are treated
ment with earlier calculation[8]. Experimental value is a
using the generalized gradient approximation (GGA) = 4.877 Å for the lattice constant[26]. The agreement
given by Perdew et al.[24]. The technical details of our between theory and experiment is very good. There is an
calculations are as follows. We treat the core states fully additional local minimum in the ho structure with a =
relativistically and the valence states scalar also relativ- 4.03 Å, u = 1.220 and total energy 0.141 eV/(2 atoms)
istically, and we use angular momenta up to lmax = 10 in higher. The WZ structure of YN is unstable, with total
the muffin-tin spheres for both the wave functions and energy 0.313 eV/(2 atoms) higher, but it has a very
the charge density in the self-consistent cycles. The cut- small lattice mismatch with InN, which can perhaps be
off energy for the plane-wave expansion in an interstitial useful to combine YN with InN as InN/YN heterostruc-
region is 19.5 Ry. tures or YInN alloys.
Also, we relax the positions of all the atoms until the The same as ScN, we note that the lattice constant a
forces are less than 1 mRy/a.u. The muffin-tin radii are and the length of bonds both increase, while the equilib-
RN = 1.8 and RY = 2.2 bohrs for N and Sc atoms, respec- rium volume decreases as we move from wurtzite to ho
tively. And 84, 80 and 76 k points in the irreducible part to rocksalt structures due to the increase of coordination
of the Brillouin zone (IBZ) are for the rocksalt structure, number. Correlated with this decreasing volume we note

GUAN PengFei et al. Chinese Science Bulletin | October 2008 | vol. 53 | no. 20 | 3131-3137 3133
a decrease in total energy, in other words, the cohesive
energy of the solid becomes higher. In some progression,
the bulk moduli increase, as expected.
Finally, we have also obtained the curve for energy
versus volume for each structure and derived them from
the bulk modulus in each structure, and the transition
pressures between the different structures using the
common tangent construction. The curves for total en-
ergy as a function of volume are shown in Figure 2,
where it is indicated that the lowest-energy structure is
correctly found to be of rocksalt and that in order to
convert it into ho-YN we need a negative pressure. At Figure 3 Band structures of RS-YN. Solid lines at equilibrium volume
this pressure, the volume is expanded to reach the value V′RS and dashed lines at expanded volume V′1 correspond to the common
tangent point shown in Figure 2.
V′1/V′RS = 1.04 and then the volume would be discon-
tinuously expanded, arriving at the value V′2/V′RS = 1.22
and entering into the ho-YN phase, where V′RS is the
volume of RS-YN at zero pressure.

Figure 4 Band structures of ho-YN. Solid lines at equilibrium volume


V′o and dashed lines at expanded volume V′2 correspond to the common
tangent point shown in Figure 2.

Figure 2 The total energy as a function of volume for RS- and ho-YN
and the common tangent construction.

3.2 Electronic and optical properties


The energy band structures are also obtained and pre-
sented in Figures 3―5 for RS-, ho- and WZ-YN struc-
tures, respectively. The solid lines correspond to the
bands at the equilibrium volume of each phase.
In the terms of electronic structure, we may note that
this is accompanied by an increase in valence bandwidth Figure 5 Band structures of WZ-YN, solid lines at equilibrium volume
and a downward shift of the center of gravity of the N 2s V′WZ and dashed lines at the equilibrium volume V′o of ho-YN.
valence band. This means that some of the occupied
states obtain lower energies (with respect to the va- The calculated RS-YN LDA band gap is ~0.20 eV
lence-band maximum (VBM) and this is consistent with and indirectly located from Γ to X, which is in good
the band structure making a less contribution to the total agreement with other LDA calculations. The ho-YN has
energy. This also accords with the formation of addi- a LDA band gap of 0.7 eV and ideal WZ-YN 2.25 eV.
tional bonds which will be described more clearly later. In ho-YN the VBM is located at Γ, while the conduc-

3134 GUAN PengFei et al. Chinese Science Bulletin | October 2008 | vol. 53 | no. 20 | 3131-3137
ARTICLES
tion-band minimum (CBM) is at K. In WZ-YN the
CBM is located Γ, while the VBM is at M.
The LDA band gaps are listed in Table 3. ENs-ENp is
the energy gap between the N s band and the valence
band complex, Ep-Es is the N p-N s energy gap at Γ,
Eg(Γ) is the zone-center metal d band splitting at Γ and
W is the upper valence-band width. We also examined
the band structures of both RS- and ho-YN at the transi-
tion pressure (compressed volume) and WZ-YN at the
volume Vo (the equilibrium volume of ho-YN). These
band structures are presented as dashed lines in Figures
3―5. The same as ScN, the band structures of RS and ho
structures deform in a similar way with volume com-
pression: the band gaps become smaller and the upper
valence band width increases, but the band gaps become
larger for RS-YN. The changes in band gaps and band
widths are summarized in Table 3.

Table 3 Characteristic energy gaps of the band structures shown in


Figures 3―5 (see text for an explanation of the various energy gaps). The
values in square brackets are the parameters at the volume corresponding
to the common tangent construction shown in Figure 2
Energy gaps (eV) RS-YN ho-YN WZ-YN
Nature of the band gap indirect indirect indirect
Γ→X Γ→K M→Γ
ENs-ENp (eV) 7.15 [7.32] 8.57 [8.65] 8.57 [8.41]
Ep-Es (eV) 12.85 [12.75] – –
Eg (Γ) (eV) 3.13 [3.06] 1.89 [1.77] 3.26 [3.53]

COMPUTATIONAL PHYSICS
W (eV) 4.02 [3.91] 3.18 [3.09] 2.20 [2.36]
Eg (eV) 0.23 [0.28] 0.74 [0.79] 2.25 [2.40]
[4]
0.85 – –

The total partial densities of states (DOS) for YN


studied are shown in Figure 6 for the Y atom and for the
nitrogen atom of the bulk compound, in addition to their
states (s, p [px, py], d [di]) resolved DOS’s. The quanti-
ties indicate that there is a strong hybridization between
the N states and Y states with the energy position. These Figure 6 Partial densities of states and their state resolved components
hybridizations are indicated from the decomposition of of YN. (a) RS-YN; (b) ho-YN; (c) WZ-YN.
the partial DOS’s into their s, p and d contributions as
seen in Figure 6(a)―(c). Also, the upper valence-band region between the metal atoms. Also, there is an in-
width is getting smaller as the crystal compresses from crease in the electron charge density at the Y atoms. We
wurtzite structure to rocksalt structure. find that the bonding of these materials has a cova-
lent-like character given the notable hybridization of N
3.3 Charge densities
and Y states as found in the density of states.
The different charge densities for WZ-YN, ho-YN and One may notice that even in the ideal wurtzite struc-
RS-YN are shown in Figure 7(a)―(d). It can be seen ture (Figure 7(a)), the bonding is very covalent, very
that for each structure there is an increase in electron little; however noticeable, ionic bonding is apparent. As
density at the N atoms and a decrease in the interstitial we go to ho-YN (Figure 7(a)), a new bond between the

GUAN PengFei et al. Chinese Science Bulletin | October 2008 | vol. 53 | no. 20 | 3131-3137 3135
Figure 7 Difference charge densities plot of YN. (a) WZ structure in the (001) plan thought the atoms; (b) ho structure in the (001) plan thought the at-
oms; (c) ho structure in the (110) plan thought the atoms; (d) RS structure in the (001) [or (110)] plan thought the atoms. The first (negative) contour line is
at −0.2 e bohr−3 with a spacing of 0.01.

Y at the top-left corner and N at the bottom-left corner is means that for this compound the fivefold coordination
clearly formed. But most of the charge density is dis- is preferred over a fourfold bonding. By examining the
tributed more uniformly around the atoms. The forma- evolution of the minimum energy volume and u as func-
tion of the sixth bond results from compressing ho-YN in tion of c/a we put the sudden formation of an additional
the direction perpendicular to c crystal axis. Hence it is bond in evidence. The charge densities and band struc-
easier to see in a plot of the charge density in the basal tures as the function of c/a variation are presented and
plane. Figure 7(c) shows the different charge densities they provide additional evidence of the formation of the
plot in the (001) plane through atoms of ho-YN and Fig- bond. Next, it is shown that an additional uniaxial com-
ure 7(d) shows the same cut of RS-YN. We can see that pression in the basal plane along the [−110] direction
an addition bond between Y at the bottom-left (bottom- converts the structure into the stable rocksalt structure
right) corner and N at the top-left (top-right) corner is accompanied with the formation of one more bond. The
clearly formed as we go from ho-YN to RS-YN. bond formation is shown by charge densities. In the
formation of new bonds, the system also undergoes a
4 Conclusion
faster reduction in volume because of the bond contrac-
The main conclusion for the semiconductor compound tion. The bonding of WZ-YN and RS-YN has the
YN is that the wurtzite structure itself is unstable but ionic-like character and the covalent-like character, re-
there is a structure closely related to it, which we labeled spectively. And the bonds of ho-YN are various in dif-
ho-YN is metastable. This structure differs from wurtzite ferent directions. Here we presented the charge densities
only in the existence of an additional mirror plane or, in along this transformation path, which again evidences
other words, in the fact that the basal plane layers are the formation of additional bonds. We also discussed the
flat or that the wurtzite internal parameter u = 1/2. It band structures from the wurtzite to ho phase. The

3136 GUAN PengFei et al. Chinese Science Bulletin | October 2008 | vol. 53 | no. 20 | 3131-3137
ARTICLES
changes in the band structure are discussed in terms of ho transition. The band structure details presented here
known deformation potentials and the influence of c/a could be useful for this purpose. For YN, there is a me-
distortions. It is found that the deformation potentials are tastable phase ho with c/a = 1.220, a = 4.03 Å, u =1/2
perhaps positive for RZ-YN and ho-YN, but it is nega- and total energy 0.141 eV/(2 atoms) higher than the
tive for WZ-YN. The location of the indirect gap ground state rocksalt structure. And the wurtzite YN can
changes from M→∑ to Γ→K while c/a becomes less transform to ho YN by forming the fifth bond along [001]
than 1.4. This could be a signature of the transition. direction. We also present results on lattice constants,
Further experimental investigation of this could lead to a bulk moduli, transition pressures and the accompanying
confirmation of our proposed model for the wurtzite to volume distortions for the RS and ho phases.

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