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We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…
Systematic angle-resolved photoemission spectroscopy (ARPES) experiments have been carried out to investigate the bulk and (100) surface electronic structures of a topological mixed-valence insulator candidate, YbB6. The bulk states of YbB6…
Qian et al [1] recently reported angular-resolved photoemission spectroscopy (ARPES) measurements for Na0.8CoO2 that show two concentric Fermi surfaces (FS) split by a delta k_F that varies by a factor of three around the Brillouin zone…
The electronic structure of transition metal oxides featuring correlated electrons can be rationalized within the Zaanen-Sawatzky-Allen framework. Following a brief description of the present paradigms of electronic behavior, we focus on…
The modern semilocal exchange potential is an accurate and efficient approximation to the exact exchange potential of density functional theory. We tried to combine it with the dynamical mean-field theory to derive a new first-principles…
Theoretical account is given of 4f-electron dynamics and multipole orders in Pr skutterudites with particular attention to (i) mechanism of the crystalline electric field (CEF) splitting leading to a pseudo-quartet ground state;(ii) Kondo…
ARPES spectra hold a wealth of information about the many-body interactions in a correlated material. However, the quantitative analysis of ARPES spectra to extract the various coupling parameters in a consistent manner is extremely…
We have performed a systematic angle-resolved photoemission spectroscopy (ARPES) study of the high-Tc cuprates La2-xSrxCuO4, ranging from the underdoped insulator to the superconductor to the overdoped metal. We have revealed a systematic…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
The Landau-Fermi liquid picture for quasiparticles assumes that charge carriers are dressed by many-body interactions, forming one of the fundamental theories of solids. Whether this picture still holds for a semimetal like graphene at the…
We have performed ab initio LDA calculations of electronic structure of newly discovered prototype high-temperature superconductors AFe_2As_2 (A=Ba,Sr) and compared it with previously calculated electronic spectra of ReOFeAs…
Rare-earth magnets with parent cubic symmetry exhibit unique topological properties. However, the origin of these behaviors remains presently unclear. Here, we develop minimal models for Dirac semimetals (DSMs) with accidental band…
The 4f-electron delocalization plays a key role in the low-temperature properties of rare-earth metals and intermetallics, including heavy fermions and mix-valent compounds, and is normally realized by the many-body Kondo coupling between…
The importance of electronic correlation effects in the layered perovskite Sr$_2$RuO$_4$ is evidenced. To this end we use state-of-the-art LDA+DMFT (Local Density Approximation + Dynamical Mean-Field Theory) in the basis of Wannier…
Most recent observation of topological Fermi arcs on the surface of manyfold degenerate B20 systems, CoSi and RhSi, have attracted enormous research interests. Although an another isostructural system, FeSi, has been predicted to show bulk…
We performed a detailed study of the intrinsic electronic structure of YRu2Si2 employing angleresolved photoemission spectroscopy (ARPES) and density-functional theory (DFT) based firstprinciples calculations. Electrical and magnetic…
We use angle-resolved photoemission spectroscopy to study heavy fermion superconductor Ce2RhIn8. The Fermi surface is rather complicated and consists of several hole and electron pock- ets. We do not observe kz dispersion of Fermi sheets,…
Three-dimensional (3D) electronic band structure is fundamental for understanding a vast diversity of physical phenomena in solid-state systems, including topological phases, interlayer interactions in van der Waals materials,…
We present first-time measurements of the Fermi surface and low-energy electronic structure of intermetallic compounds Gd2PdSi3 and Tb2PdSi3 by means of angle-resolved photoelectron spectroscopy (ARPES). Both materials possess a flower-like…
Magnetic-field-induced changes of the Fermi surface play a central role in theories of the exotic quantum criticality of YbRh2Si2. We have carried out de Haas-van Alphen measurements in the magnetic-field range 8 T <= H <= 16 T, and…