Electronic structure of ScN determined using optical spectroscopy, photoemission, and<i>ab initio</i>calculations

Gall, Daniel; Städele, M.; Järrendahl, Kenneth; Petrov, I.; Desjardins, P.; Haasch, RT; Ty, Lee; Greene, J. E.

doi:10.1103/physrevb.63.125119

Cited by 156 publications

(128 citation statements)

References 29 publications

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“…The good agreement of the OEPx(cLDA) band gaps with experiment reported previously [7][8][9][10][11][12][13] can therefore be regarded as fortuitous. In fact inspection of Fig.…”

Section: Discontinuity and The Band Gapsupporting

confidence: 59%

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Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

Rinke¹,

Qteish

Neugebauer

et al. 2008

Physica Status Solidi (b)

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1 Introduction Density functional theory (DFT) has contributed significantly to our present understanding of a wide range of materials and their properties. As quantummechanical theory of the density and the total energy, it provides an atomistic description from first principles and is, in the local-density or generalized gradient approximation (LDA and GGA), applicable to polyatomic systems containing up to several thousand atoms. However, a combination of three factors limits the applicability of LDA and GGA to a range of important materials and interesting phenomena. They are approximate (jellium-based) exchange-correlation functionals, which suffer from incomplete cancellation of artificial self-interaction and lack the discontinuity of the exchange-correlation potential with respect to the number of electrons. As a consequence the Kohn-Sham (KS) single-particle eigenvalue band gap for semiconductors and insulators underestimates the quasiparticle band gap as measured by the difference of ionisation energy (via photoemission spectroscopy (PES)) and electron affinity (via inverse PES (IPES)). This reduces the predictive power for materials whose band gap is not know from experiment and poses a problem for calculations

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“…The good agreement of the OEPx(cLDA) band gaps with experiment reported previously [7][8][9][10][11][12][13] can therefore be regarded as fortuitous. In fact inspection of Fig.…”

Section: Discontinuity and The Band Gapsupporting

confidence: 59%

“…(13). The eigenvalues of the OEPx 12 Later in this section we will reintroduce the correlation energy in an approximate form that is commonly used in connection with exactexchange DFT calculations.…”

Section: 3mentioning

confidence: 99%

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

Rinke¹,

Qteish

Neugebauer

et al. 2008

Physica Status Solidi (b)

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“…99,100 Interest in ScN has recently increased both experimentally and theoretically due to its possible application in optoelectronic devices. [100][101][102][103][104] LDA predicts ScN to be a semimetal with a negative band gap of Ϫ0.14 eV. Recent calculations based on the exact-exchange OEPx ͑Ref.…”

Section: B Scn: Empty D Statesmentioning

confidence: 99%

First-principles modeling of localizeddstates with theGW@LDA+Uapproach

et al. 2010

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First-principles modeling of systems with localized d states is currently a great challenge in condensedmatter physics. Density-functional theory in the standard local-density approximation ͑LDA͒ proves to be problematic. This can be partly overcome by including local Hubbard U corrections ͑LDA+ U͒ but itinerant states are still treated on the LDA level. Many-body perturbation theory in the GW approach offers both a quasiparticle perspective ͑appropriate for itinerant states͒ and an exact treatment of exchange ͑appropriate for localized states͒, and is therefore promising for these systems. LDA+ U has previously been viewed as an approximate GW scheme. We present here a derivation that is simpler and more general, starting from the static Coulomb-hole and screened exchange approximation to the GW self-energy. Following our previous work for f-electron systems ͓H. Jiang, R. I. Gomez-Abal, P. Rinke, and M. Scheffler, Phys. Rev. Lett. 102, 126403 ͑2009͔͒ we conduct a systematic investigation of the GW method based on LDA+ U͑GW @LDA+U͒, as implemented in our recently developed all-electron GW code FHI-gap ͑Green's function with augmented plane waves͒ for a series of prototypical d-electron systems: ͑1͒ ScN with empty d states, ͑2͒ ZnS with semicore d states, and ͑3͒ late transition-metal oxides ͑MnO, FeO, CoO, and NiO͒ with partially occupied d states. We show that for ZnS and ScN, the GW band gaps only weakly depend on U but for the other transition-metal oxides the dependence on U is as strong as in LDA+ U. These different trends can be understood in terms of changes in the hybridization and screening. Our work demonstrates that GW @LDA+U with "physical" values of U provides a balanced and accurate description of both localized and itinerant states.

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“…In the electronic industry they are important as electric contact, diffusion barriers, buffer layer etc. In the last few years there has been an increased awareness in scandium, yttrium and lanthanum nitrides due to phase transition and their semiconducting properties [4][5][6][7][8][9]. The exchange and correlation effects were treated using the generalized gradient approximation (GGA) in case of yttrium nitride (YN) by Stampfl et al [8].…”

Section: Introductionmentioning

confidence: 99%

“…The transition metal compounds MX (M denotes a transition metal element and X denotes one of the non--metallic elements C, N or O) have attracted attention during last decade because of their high hardness, high melting point, wear and corrosion resistance [1][2][3][4][5][6][7][8][9]. The investigation of the behavior of transition metal compounds under high pressure is very important because of two reasons, namely the interests in an antiferromagnetic Mott type insulator in solid state physics and their roles in the interior of the earth [2].…”

Section: Introductionmentioning

confidence: 99%

TBI Calculations of the Elastic Properties and Structural Phase Transformation in Novel Materials: Yttrium Nitride

Singh

Chauhan

Gour³

2011

Acta Phys. Pol. A

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We have carried out high pressure theoretical structural studies of yttrium nitride to examine the phase transition phenomena from the NaCl structure to CsCl structure by using a three-body potential model. The phase transition pressure (140 GPa) predicted by this approach is close to the phase transition pressure, predicted by others (138 GPa). Yttrium nitride is a novel and less explored material. Under high pressure yttrium nitride goes through a sudden collapse in volume showing the first order phase transition. To understand the effect of pressure we studied bulk properties, elastic constants and their combination. The pressure volume equation of state provides meaningful signatures of physical and chemical phenomena under high pressure. Moreover we have successfully checked the stability criterion for this compound.

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Electronic structure of ScN determined using optical spectroscopy, photoemission, andab initiocalculations

Cited by 156 publications

References 29 publications

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

First-principles modeling of localizeddstates with theGW@LDA+Uapproach

TBI Calculations of the Elastic Properties and Structural Phase Transformation in Novel Materials: Yttrium Nitride

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