Gutzwiller Density Functional Studies of FeAs-Based Superconductors: Structure Optimization and Evidence for a Three-Dimensional Fermi Surface

Wang, Guangtao; Qian, Yumin; Xu, Gang; Dai, Xi; Fang, Zhong

doi:10.1103/physrevlett.104.047002

Cited by 77 publications

(88 citation statements)

References 46 publications

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“…The absence of Josephson plasma edge could be taken as an indication that the 122 iron-pnictides are quasi 3D systems with the presence of dispersive band along the c-axis. Presence of 3D Fermi surfaces (FSs) was also suggested from band structure calculations 22 and a number of other experimental probes. [23][24][25][26][27] In particular, recent ab-initio LDA+Gutzwiller calculations, where electron correlations are taken into account beyond LDA, indicated that the large-size 3D ellipsoid like FS has a dominant Fe-3d 3z 2 −r 2 orbital characteristic 22 .…”

Section: Resultsmentioning

confidence: 99%

Three-dimensionality of band structure and a large residual quasiparticle population in Ba0.67K0.33<

et al. 2011

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Section: Resultsmentioning

confidence: 99%

Three-dimensionality of band structure and a large residual quasiparticle population in Ba0.67K0.33<

et al. 2011

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“…[20]. The GA approximation was, thereafter, extensively developed [21][22][23][24][25][26][27], and it has been formulated and implemented in combination with realistic electronic structure calculations such as the LDA þ GA approach [23,28], which has been applied successfully to many systems [29][30][31][32][33][34][35][36]. A third important many-body technique is the slave boson approach (SB) [37,38], which is, in principle, an exact reformulation of the quantum many-body problem for model Hamiltonians, and it reproduces the results of the GA at the saddle-point level [24,39].…”

Section: Introductionmentioning

confidence: 99%

Phase Diagram and Electronic Structure of Praseodymium and Plutonium

Lanatà¹,

Yao²,

et al. 2015

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We develop a new implementation of the Gutzwiller approximation in combination with the local density approximation, which enables us to study complex 4f and 5f systems beyond the reach of previous approaches. We calculate from first principles the zero-temperature phase diagram and electronic structure of Pr and Pu, finding good agreement with the experiments. Our study of Pr indicates that its pressure-induced volume-collapse transition would not occur without change of lattice structure-contrarily to Ce. Our study of Pu shows that the most important effect originating the differentiation between the equilibrium densities of its allotropes is the competition between the Peierls effect and the Madelung interaction and not the dependence of the electron correlations on the lattice structure.

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“…Ref. [11][12][13][14][15][16][17][18]), and its combination with dynamical mean field theory (LDA+DMFT) [19][20][21][22][23][24][25] is nowadays the state-of-the-art ab initio many-body approach to low-energy properties of transition metal pnictides. Despite tremendous successes, however, limitations have also been pointed out e.g.…”

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Dynamical Correlations and Screened Exchange on the Experimental Bench: Spectral Properties of the Cobalt PnictideBaCo2As2

et al. 2014

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Understanding the Fermi surface and low-energy excitations of iron or cobalt pnictides is crucial for assessing electronic instabilities such as magnetic or superconducting states. Here, we propose and implement a new approach to compute the low-energy properties of correlated electron materials, taking into account both screened exchange beyond the local density approximation and local dynamical correlations. The scheme allows us to resolve the puzzle of BaCo2As2, for which standard electronic structure techniques predict a ferromagnetic instability not observed in nature.PACS numbers: 71.27.+a, 71.45.Gm, 74.70.Xa, The discovery of unconventional superconductivity in iron pnictides and chalcogenides in 2008 has aroused strong interest into the Fermi surfaces and low-energy excitations of transition metal pnictides and related compounds. Angle-resolved photoemission spectroscopy (ARPES) has been used to systematically map out quasiparticle dispersions, and to identify electron and hole pockets potentially relevant for low-energy instabilities [1][2][3][4][5][6][7]. Density functional theory (DFT) calculations have complemented the picture, yielding information about orbital characters [8], or the dependence of the topology of the Fermi surface on structural parameters or element substitution [9,10]. DFT within the local density approximation (LDA) or generalized gradient schemes has also served as a starting point for refined many-body calculations addressing band renormalizations and quasiparticle dispersions directly from a theoretical perspective (see e.g. Ref. [11][12][13][14][15][16][17][18]), and its combination with dynamical mean field theory (LDA+DMFT) [19][20][21][22][23][24][25] is nowadays the state-of-the-art ab initio many-body approach to low-energy properties of transition metal pnictides. Despite tremendous successes, however, limitations have also been pointed out e.g. in the description of the Fermi surfaces. Prominent examples include Ba(Fe,Co) 2 As 2 [26,27] or LiFeAs [14,26]. Interestingly, many-body perturbation theory approximating the selfenergy by its first order term in the screened Coulomb interaction W (so-called "GW approximation") results in a substantially improved description: calculations using the quasi-particle self-consistent (QS)GW method [28] have pinpointed non-local self-energy corrections to the LDA Fermi surfaces not captured in LDA+DMFT as pivotal [26]. Yet, as a perturbative method, GW cannot be expected to describe materials away from the weak coupling limit [29], and the description of incoherent regimes [13,17] including coherence-incoherence crossovers [30], local moment behavior [15] or the subtle effects of doping or temperature changes [17] are still reserved for DMFT.In this Letter, we propose and implement a new approach to the spectral properties of correlated electron materials taking into account screened exchange beyond the local density approximation and correlations as described by dynamical mean field theory with frequency-dependent local Hubbard inter...

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Gutzwiller Density Functional Studies of FeAs-Based Superconductors: Structure Optimization and Evidence for a Three-Dimensional Fermi Surface

Cited by 77 publications

References 46 publications

Three-dimensionality of band structure and a large residual quasiparticle population in Ba0.67K0.33<

Three-dimensionality of band structure and a large residual quasiparticle population in Ba0.67K0.33<

Phase Diagram and Electronic Structure of Praseodymium and Plutonium

Dynamical Correlations and Screened Exchange on the Experimental Bench: Spectral Properties of the Cobalt PnictideBaCo2As2

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