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Preview Scattering in one-dimensional heterostructures described by the Dirac equation

9 S attering in one-dimensional heterostru tures 0 0 des ribed by the Dira equation 2 n a N. M. R. Peres J 0 Center of Physi s and Department of Physi s, University of Minho, P-4710-057, 3 Braga,Portugal ] l l Abstra t. We onsiderele troni transporta rossone-dimensionalheterostru tures a des ribed by the Dira equation. We dis uss the ases where both the velo ity and h - themassarepositiondependent. WeshowhowtogeneralizetheDira Hamiltonianin s e order to obtain a Hermitian problem for spatial dependent velo ity. We solve exa tly m the ase where the position dependen e of both velo ity and mass is linear. In the . ase of velo ity pro(cid:28)les, it is shown that there is no ba ks atteringof Dira ele trons. t a In the ase of the mass pro(cid:28)le ba ks attering exists. In this ase, it is shown that the m linear mass pro(cid:28)le indu es less ba ks attering than the abrupt step-like pro(cid:28)le. Our - results are a (cid:28)rst step to the study of similar problems in graphene. d n o c [ PACS numbers: 72.10.-d, 73.21.Hb, 73.23.Ad 1 v 1. Introdu tion 7 5 8 Most of the a umulated knowledge about the physi s of heterostru tures assumes that 4 . the ele trons in these materials are e(cid:27)e tively des ribed by the Shrödinger equation, 1 0 with a position dependent mass. The ommon belief is that Dira equation is of no use 9 in ondensed matter physi s (spin-orbit oupling an be treated using the Pauli version 0 : of the S hrödinger equation). The dis overy of graphene [1, 2℄ hanged drasti ally this v Xi perspe tive. Condensed matter physi ists are now fa ing a ondensed matter system r where the e(cid:27)e tive low-energy model for the quasiparti les is that of a ultrarelativisti , a i. e. massless, Dira equation, albeit with an e(cid:27)e tive Fermi velo ity that is mu h v = c/300 c F lower than the velo ity of light. In graphene the Fermi velo ity is , with the velo ity of light. In fa t, sin e the isolation of graphene rystallites [1, 2, 3℄ that a renovated interest in the properties of the massless Dira equation in 2+1 dimensions started to emerge [3, 4℄. Although our interest in this paper is on the ba ks attering properties of ele trons e(cid:27)e tively des ribed by the Dira equation in 1+1 dimensions, as an e(cid:27)e tive low-energy theory of the ele troni properties of a quasi-one-dimensional solid, we shallrevise someofthe properties ofDira ele trons inthe ontext ofgraphene, given the a umulated amount of eviden e for Dira fermions in graphene. How an the low-energy des ription of a solid be given by an e(cid:27)e tive Dira -like equation? In one-dimensional physi s, this takes pla e due to the linearization of the S attering in one-dimensional heterostru tures des ribed by the Dira equation 2 spe trum lose to the Fermi momentum, whi h introdu es right- and left-movers with a linear energy-momentum relation. Another possibility, that we dis uss in the bulk of the paper, is by having two atoms per unit ell with spe ial type of hopping. In two- dimensions, this possibility has been realized by graphene. The ele trons in graphene π are on(cid:28)ned to move within the −orbitals of system, formed from the overlap of the 2p z atomi orbitals of a single arbon atom. The transport and opti al properties of π graphene are determined essentially by the behavior of the −ele trons. The ele troni π density is su h that graphene has one −ele tron per arbon atom, and is therefore a half (cid:28)lled system. It turns out that the band stru ture of graphene around the Fermi surfa eishighlynon-standard, sin etherelationbetween themomentumandtheenergy v 1 106 F is linear, with a proportionality oe(cid:30) ient given by ≃ × m/s and termed Fermi velo ity. In fa t, the Fermi surfa e is redu ed to two points (the so alled Dira points K K′ and ) in the Brillouinzone, with a zero density of states at the Fermi-points. This fa t gives graphene its non- onventional properties. k p Γ Starting from a · approa h [5℄, adapted to degenerate bands o(cid:27) the −point K [6℄, we obtain an e(cid:27)e tive Hamiltonian in real spa e, valid around the point, having the form H = v σ p , F · (1) σ = (σ ,σ ) p = i~(∂ ,∂ ) x y x y where is a ve tor using the Pauli matri es and − . The Hamiltonian (1) is nothing but the Dira Hamiltonian for massless parti les in 2+1 v F dimensions, with an e(cid:27)e tive light-velo ity . Clearly, one expe ts that the physi al properties of su h a system will be di(cid:27)erent from those where the S hrödinger equation is valid. Note that this situation is an example of omplex emergent behavior [12℄, sin e the original problem was that of independent ele trons (and therefore S hrödinger like) in a periodi potential. K K′ Those ele trons in graphene lying lose to the Fermi points ( and ), will have a di(cid:27)erent response to external potentials than those in other materials des ribed by the S hrödinger equation. In fa t, for S hrödinger ele trons, if we onsider that the V 0 potential varies at a given point in spa e from zero to a (cid:28)nite value (the so alled step potential) there is always a (cid:28)nite fra tion of impinging ele trons that are re(cid:29)e ted V 0 ba k. More over, if is greater than the energy of the impinging parti les, there will be an exponential attenuated wave fun tion in the region where the potential is (cid:28)nite. For Dira ele trons the situation is di(cid:27)erent. It was shown by Klein [16℄ that Dira V 0 parti les an not be on(cid:28)ned by an arbitrary large potential . In fa t, they pass through strong repulsive potential without the exponential de ay that hara terizes S hrödinger parti les. This is alled Klein tunneling. If the parti les are massless and moving in one-dimension the situation is even more dramati , sin e there is no ba ks attered probability (cid:29)ux, no matter how large the potential is [13, 14℄. In addition to external potentials, a parti le propagating in solid state systems an fa e a situation where its e(cid:27)e tive mass hanges in spa e. This possibility takes pla e in m(r) r heterostru tures, where the mass of the parti le is written as , being the position S attering in one-dimensional heterostru tures des ribed by the Dira equation 3 of the parti le. In this situation, the S h(cid:4)rodinger equation has to be modi(cid:28)ed, in other to omply with hermiti ity and (cid:29)ux onservation. If the parti les are des ribed by the Dira equation, the informationon the material propertiesisen odedbothintheFermivelo ity[6℄andinthemass. We anthenimagine v (r) F the possibility of produ ing a herestru ture where the Fermi velo ity, , and the mass hange withthepositionoftheparti le. Aswe showbellow,even inthis ase, there will be not ba ks attering if the parti le is massless and the velo ity is allowed to vary from point to point. In the ontext of graphene physi s, a position-dependent Fermi velo ity was already onsidered in the ase of urved graphene [7℄. Another possibility of produ ing both a Fermi velo ity and a mass term that are position dependent is to subje t the system to strain. It has already been shown using ab-inito al ulations, in the ontext of graphene physi s, that strain leads to gap formation [8, 9℄. It is to be expe ted that for general strain, di(cid:27)erent parts of the material presents lo al values of Fermi velo ity and energy gap. Also in the ase of graphene, it was shown that depositing the material on top of Boron Nitride leads to gap-formation [10℄. In this paper we dis uss several possibilities for the s attering of Dira parti les througharegionwhere boththevelo ityandthemassarepositiondependent. Although our motivationis to study graphene strips [15℄ in a latter publi ation, we start by giving two exa t solutions for one-dimensional systems. The generalization to a quasi-one- dimensional system, su h as a narrow nano-wire, is easy to obtained and will be given in a follow up publi ation. In order to see the di(cid:27)eren es between the S hrödinger and the Dira problems, we start by revising the ase of one-dimensional heteros tru tures des ribed by the S hrödinger equations and latter move the study of the Dira ase. 2. Warming up: the S hrödinger ele trons in 1D In order to ompare how the s attering of S hrödinger ele trons di(cid:27)ers from that of Dira parti les, we give a brief a ount of the s attering of ele trons by the interfa e of a heterostru ture. Let us onsider the ase of 1D S hrödinger ele trons with position dependent m(x) m(x) = m− x < 0 m(x) = m+ x > 0 e(cid:27)e tive mass , su h that , for and , for . The boundary onditions in this ase are (see (cid:28)nal paragraph of this se tion; for more general boundary onditions see Ref. [11℄ ) ψ−(0) = ψ+(0), (2) 1 d 1 d ψ−(0) = ψ+(0). m−dx m+dx (3) We onsider that the parti les are moving from the left to the right. Therefore the wave fun tion is ψ−(x) = eikx +re−ikx, (4) ψ+(x) = teipx, (5) S attering in one-dimensional heterostru tures des ribed by the Dira equation 4 k p where the values of and are (cid:28)xed by energy onservation: ~2k2 ~2p2 E = = . 2m− 2m+ (6) r 2 The re(cid:29)e tan e | | is determined from the boundary onditions as (m+k m−p)2 2 r = − , | | (m+k +m−p)2 (7) r 2 1 m+ t 2 whi h has the limiting value | | → for → ∞. The transmittan e oe(cid:30) ient | | is 4(m+k)2 2 t = , | | (m+k +m−p)2 (8) We an he k now that the boundary onditions used for the wave fun tion are the orre t ones, sin e they satisfy the (cid:29)ux urrent onservation. Using absolute values, we have indeed jinc = jreft +jtrans, (9) jinc = ~k/m+ jreft = r 2~k/m+ jtrans = t 2~p/m− with , | | , and | | . The problem just des ribed represents an heterostru ture, where two materials are glued together (due to similar latti e onstants), having di(cid:27)erent e(cid:27)e tive masses in the two materials. The used boundary onditions are obtained writing the Hamiltonian as ~2 d 1 d H = . −2mdxm(x)dx (10) (cid:1) dx(Hψ)∗ψ = (cid:1) dxψ∗Hψ This hoi e de(cid:28)nes an Hermitian problem ‡ sin e . The onstru tion of the (10) guaranties that the total probability (cid:29)ux is onserved. The boundary ondition (3), follows immediately from the writting the Hamiltonian in the Sturm-Liouville form. 3. Dira ele trons in 1D Let us now study the ase of the Dira Hamiltonian. We are interested in ases where both the velo ity and the mass of the parti les depend on their position in spa e. We study (cid:28)rst the ase of massless Dira parti les, like those present on graphene. Latter we add up the mass term. The Hamiltonian for a massless quasiparti le des ribed by v F an e(cid:27)e tive Dira equation, with an e(cid:27)e tive velo ity of light , is given by ~ d H = v σ , F x i dx (11) ‡ The Eq. (10) is a parti ular ase of a Sturm-Liouville operator, whi h has the general form: d d p(x) +q(x)y =λw(x)y, −dx dx (cid:18) (cid:19) λ p(x) q(x) w(x) where istobedeterminedfromtheboundary onditions,and , ,and aregivenfun tions. Sturm-Liouville problems are Hermitian. S attering in one-dimensional heterostru tures des ribed by the Dira equation 5 σ x x where is the Pauli matrix. Let us now onsider that we make an heterostru ture, made of two di(cid:27)erent materials, both of them des ribed by an e(cid:27)e tive Dira equation, su h as (11). An example ould be a strip of the material where part of it is subje ted to strain and other part is strain free; this leads to di(cid:27)erent velo ities in the two v F parts of the material. This situation alls for a model where is position dependent: v = v (x) F F . Although this situation does not make sense in high-energy physi s, it is v F quite on eivable in ondensed matterphysi s, sin e thevalue of isdeterminedby the material under onsideration (cid:21) di(cid:27)erent materials an have di(cid:27)erent Fermi velo ities. v v (x) F F The trivial repla ement → renders the problem non-Hermitian, as an be seen by applying the de(cid:28)nition given above, when we dis ussed the S hrödinger ase. There is however a way out. It is a simple matter to show that the operator ~ d H = v (x)σ v (x), F x F i dx (12) p p v (x) = v F F is Hermitian and redu es to Eq. (11) in the parti ular ase . Note that the v (x)ψ(x) F derivative will a t on the produ t . We stress that we are not studying the s attering of relativisti parti les ipn ondensed matter systems, but instead des ribing the s attering of parti les represented by an e(cid:27)e tive low energy model that is formally equivalent to the Dira equation (a situation that takes pla e in graphene). It would be interesting to derive Eq. (12) from a mi ros opi Hamiltonian. In Appendix A we give a tight-binding model whose e(cid:27)e tive low-energy theory is given by Eq. (12). The ψ† = (ψ∗,ψ∗) 1 2 problem (12) has spinorial wave fun tion of the form and the probability S = v (x)ψ†σ ψ x F x (cid:29)ux is omputed as , as an be shown using the traditional derivation of omputing the time hange of the probability density [17℄. Hψ = Eψ H Theeigenproblem , with givenbyEq. (12), orrespondstotwo oupled (cid:28)rst-order di(cid:27)erential equations of the form ~d[ v(x)ψ (x)] 2 v(x) = Eψ (x), 1 i dx (13) p p ~d[ v(x)ψ (x)] 1 v(x) = Eψ (x). 2 i dx (14) p p It is straightforward to show that the two (cid:28)rst-order di(cid:27)erential equations given above an be put in Sturm-Liouville form: d d E2 [v (x) y (x)] = y (x), − dx F dx 1 v (x)~2 1 (15) F y (x) = v (x)ψ (x) p(x) = v (x) λ = E2/~2 w(x) = 1/v (x) ψ (x) 1 F 1 F F 2 with , , , and , and obtained fromp ~ d ψ (x) = v (x) [ v (x)ψ (x)]. 2 F F 1 iE dx (16) p p If the velo ity pro(cid:28)le hanges ontinuously, one expe ts that the ontinuity of the wave fun tion should be valid. If the velo ity pro(cid:28)le hanges abruptly at a given point in x = 0 v(x) = v x < 0 v(x) = v x > 0 − + spa e, say at , from , for , to , for , one has to use S attering in one-dimensional heterostru tures des ribed by the Dira equation 6 y (x) = v (x)ψ (x) 2 F 2 Eqs. (13) and (14) to derive the boundary onditions. De(cid:28)ning Eqs. (13) and (14) an be written as p ~d[y (x)] y (x) 2 1 = E , i dx v(x) (17) ~d[y (x)] y (x) 1 2 = E . i dx v(x) (18) x = 0 Integrating Eqs. (17) and (18) using a symmetri in(cid:28)nitesimal interval around one obtains the ondition y (0−) = y (0+), i i (19) i = 1,2 with . Note that ondition (19) implies the dis ontinuity of the wave fun tion. Let us now move to the solution of several parti ular ases. 3.1. The step-like velo ity pro(cid:28)le Let us onsider the ase v (x) = v−θ( x)+v+θ(x). F F − F (20) The solution of the Dira equation reads 1 1 ψ (x) = eiqx +r e−iqx, − 1 ! 1 ! (21) − and 1 ψ (x) = t eipx, + 1 (22) ! E = v−q~ E = v+p~ with F and F . The above wave fun tions were obtained by solving the x ≷ 0 Dira equation for , where the velo ity is onstant. Using these solutions and the boundary ondition (19) one obtains √v−(1+r) = √v+t, ( √v−(1 r) = √v+t, (23) − r = 0 whi h is satis(cid:28)ed only for . Had we onsider the general ase of both a velo ity pro(cid:28)le (20) and a potential pro(cid:28)le of the form V(x) = V θ(x), 0 (24) E > V r = 0 0 under the ondition , the boundary onditions would still give . This result is alled Klein tunnelling [16℄. If we onsider the same velo ity and potential pro(cid:28)les, E < V 0 but now take the energy , the boundary onditions still gives the result (23), but x > 0 the wave fun tion of the propagating mode for is now di(cid:27)erent and given by 1 ψ (x) = t e−ipx. + 1 (25) ! r = 0 In this ase the result will also be . The on lusion is that it is not possible to ba ks atterer massless Dira ele trons with a step-like velo ity and potential pro(cid:28)les in 1D. S attering in one-dimensional heterostru tures des ribed by the Dira equation 7 3.2. The linear velo ity pro(cid:28)le with massless parti les We have seen that an abrupt hange of thevelo ityattheinterfa e produ es no re(cid:29)e ted v− v+ parti les. Let us now study the ase of a smooth hange in the velo ity from F to F. (The result an be guessed from the outset!) To that end, we hoose the pro(cid:28)le v (x) = v−θ( δ x)+(v¯+x∆)θ(δ x )+v+θ(x δ), F F − − −| | F − (26) v¯ ∆ where we have de(cid:28)ned and as v− +v+ v¯ = F F , 2 (27) v+ v− ∆ = F − F . 2δ (28) x < δ I x > δ III For the ases − (region ) or (region ) the Fermi velo ity is onstant and the solution of the Dira equation is elementary, as we have seen before. The interesting x < δ II ase is therefore the region | | (region ). In this ase we have to use the Dira Hψ = Eψ H equation in the form (12). Expli itly we have to solve the problem with given by ~ d H = √v¯+x∆σ √v¯+x∆. x i dx (29) ψ 1 Writting the di(cid:27)erential equations satis(cid:28)ed by the spinors, we obtain for the spinor y = √v¯+x∆ψ 1 ( onsidering the substitution ) the equation d2y dy 2 2 v (x) ∆v (x) = ǫ y, − F dx2 − F dx (30) ǫ2 = E2/~2 with . Making the repla ement v¯+x∆ z = θ(x), v¯ ≡ (31) we obtain the result d2y dy 2 2 z +z +ν y = 0, dz2 dz (32) ν2 = ǫ2/∆2 ω = lnz with . Making the additional repla ement , Eq. (32) is redu ed to that of the harmoni os illator § d2y 2 +ν y = 0. dω2 (33) y(x) The general solution of Eq. (33) is elementary and from it one obtains given by y(x) = Asin[νLθ(x)]+Bcos[νLθ(x)], (34) with v¯+x∆ Lθ(x) = ln . v¯ (35) m y = z § One shoumld2 =noteν2that the soluyti(ozn)=ofAEzqi.ν +(32B)z −aiνn also be obtained by noti ing that is a solution if − , leading to . S attering in one-dimensional heterostru tures des ribed by the Dira equation 8 ψ ψ (x) = y(x)/ v (x) ψ 1 1 F 2 The omponent of the spinor is obtained from , and is obtained using Eq. (16) and reads p ~ dy(x) ψ (x) = v (x) . 2 F iE dx (36) p ψI( δ) = ψII( δ) ψII(δ) = ψIII(δ) The boundary onditions are − − and , and an be written as k eikδ S / v− C / v− 0 r e−ikδ − − F − F eikδ C λ− S λ+ 0 A e−ikδ  −p − −p   =   0 S / v+ C / v+ eiqδ B 0 (37)  + F + F −      0 C+pλ− −S+pλ+ −eiqδ  t   0       with S = sin[νLθ( δ)], ± ± (38) C = sin[νLθ( δ)], ± ± (39) ~ v±∆ ν λ = F . ± iE v¯ θ( δ) (40) p ± r 2 1 r 2 = The fra tion of re(cid:29)e ted (cid:29)ux is given by | | and the transmitted (cid:29)ux is − | | v+ t 2/v− F| | F. The expli it evaluation (whi h is some what lengthy) of the oe(cid:30) ients gives 2 r = 0, | | (41) v− t 2 = F , + | | v (42) F and therefore the ele trons are totally transmitted a ross the heterojun tion. Of ourse that this result ould have been anti ipated from the on lusions of Se . 3.1, sin e it is always possibletorepresent a well-behaved fun tionby a sum ofin(cid:28)nitesimalre tangles. (It is however elegant to have an exa t solution to a given problem.) 3.3. The linear velo ity pro(cid:28)le with massive parti les We an now use what we have just learned to a deal with a more general situation where the ele troni spe trum hanges due to a hange of the material. The simplest x = δ ase is that where for the mass of the quasi-parti les jumps from zero to a (cid:28)nite value. The onne tion between the two materials is represented by the linear pro(cid:28)le of the velo ity dis ussed in Se . 3.2. The mass pro(cid:28)le is m(x) = mθ(x δ), − (43) that is, the hange is velo ity takes pla e outside the region of (cid:28)nite mass. Sin e the E = v2q2 +m2v4 + + parti le has a (cid:28)nite mass the spe trum hanges to ± , and the wave fun tion in this region hanges to p E2 m2v4 ψIII(x) = t − + e−iqx. E mv2 (44) p − + ! A B L/T λ± T/L k Note that the dimensions of and are , and has dimensions of . p p S attering in one-dimensional heterostru tures des ribed by the Dira equation 9 eiq E2 m2v4eiq + The overall modi(cid:28) ation is the repla ement of by − in the third row, eiq (E mv2)eiq r 2 and of by − + in the fourth row. Workipng out the al ulation of | | we obtain r 2 = [1+2ǫ( ǫ+√ǫ2 1)], | | − − − (45) ǫ = E/(mv2) δ v± with + . As expe ted, the result does not depend on and on F, due to the reasons dis ussed in Se . 3.2. A plot of Eq. (45) is given in Fig. 1. The situation is same if the mass pro(cid:28)le had been hosen as m(x) = mθ(x+δ), (46) this is, the linear pro(cid:28)le rises up inside the massive region. 1 0.8 0.6 2 |r| 0.4 0.2 0 1 1.2 1.4 1.6 1.8 2 ε ǫ Figure 1. Left: plot of Eq. (45) as fun tion of . Right: plot of Eq. (45) as fun tion ǫ of 3.4. The linear mass pro(cid:28)le We have seen above that the linear velo ity pro(cid:28)le does not ontribute to the ba ks attering of Dira -fermions, even when itis ombined witha regionwhere fermions are massive. In fa t, any velo ity pro(cid:28)le produ es no ba ks attering in one-dimension. All the ba ks attering omes from the hange in the dispersion, due to the presen e of the mass term. This fa t motivates the question of what is form of the wave fun tion r 2 and of the oe(cid:30) ient | | if the mass does not hange abruptly but in a smooth way? A hoi e for the hange of the mass pro(cid:28)le, leading to an exa t solution, is that des ribed by: x m(x) = mθ(x δ)+m θ(x)θ(δ x). − δ − (47) We approa h the solution of the s attering problem by solving (cid:28)rst the Dira m(x) = mx equation subje ted a mass pro(cid:28)le δ. The method of solution is inspired in that used for the 3+1 Dira equation [18, 19℄. In this ase the Fermi velo ity is σ mv2 xψ onstant, and therefore we have to solve Eq. (11) with the additional term z F δ : ~dψ x 2 v σ +σ mv ψ = Eψ. F xi dx z F δ (48) S attering in one-dimensional heterostru tures des ribed by the Dira equation 10 The solution of this problem pro eeds in several steps. The (cid:28)rst is to operate on the left of Eq. (48) with the operator d σ σ . y z dx (49) After some algebra we obtain the following result d2ψ ~2v2 = [(E2 m2v4x2/δ2)+σ ~mv3/δ]ψ. F dx2 − − F y F (50) The two omponents of the spinor are still oupled in Eq. (50). In order to de oupled them we use the unitary transformation φ = U†ψ, (51) 1 0 U = . 0 i (52) ! σ σ˜ = U†σ U y y y The above transformation hanges to , whi h, still mixing the spinors in the Eq. (53) below, does it with the same sign (this is a ru ial step). After applying the unitary transformation we obtain d2φ ~2v2 = [(E2 m2v4x2/δ2)+σ˜ ~mv3/δ]φ. F dx2 − − F y F (53) F = φ φ φ i = 1,2 ± 1 2 i We now introdu e two new fun tions de(cid:28)ned by ± , where (with ) φ F ± are the omponents of the spinor . In terms of the fun tions the eigenproblem takes the form: d2F ~2v2 ± +[m2v4x2/δ2 ǫ2]F = 0, − F dx2 F − ± ± (54) ǫ2 = E2 ~mv3/δ where ± ± F . The general solutionof Eq. (54) isgiven interms of paraboli D (x) ν ylinder fun tions (see Appendix B) F±(x) = A±Dν1±(√2(b/a)1/4x)+B±Dν2±(i√2(b/a)1/4x), (55) with 1 ǫ2 ν± = + ± = ν (1 1)/2, 1 − 2 2√ab − ∓ (56) 1 ǫ2 ν± = ± = ν± 1 2 1 − 2 − 2√ab − − (57) E2δ ν = , 2~v3m (58) F a = ~2v2 , F (59) 4 2 2 b = v m /δ . F (60) x If we were looking for the solution of the problem valid to all values of , the fun tions D (x) ν with imaginary argument, sin e are not real and are not normalizable in the x in(cid:28)nite volume, had to be ex luded. Therefore, in the limit → ±∞ the normalizable

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