Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Short-range ordering effects on the electronic Bloch spectral function of real materials in the nonlocal coherent-potential approximation
Δημιουργός/Συγγραφέας:	Marmodoro A. Ernst A. Ostanin S. Sandratskii L. Trevisanutto P.E. [EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N. Staunton J.B.
Εκδότης:	American Physical Society
Ημερομηνία:	2016
Γλώσσα:	Αγγλικά
ISSN:	2469-9950
DOI:	10.1103/PhysRevB.94.224205
Περίληψη:	The nonlocal coherent-potential approximation provides a systematic technique for the study of short-range ordering effects in a variety of disordered systems. In its original formulation the technique, however, shows an unwanted dependence on details in the coarse-grained effective medium construction. This is particularly evident in the study of k - -resolved quantities, such as the Bloch spectral function and other non-site-diagonal observables. We remove the issue and recover fully physical results in first principles studies of real materials, by means of a resampling procedure first proposed for model tight-binding Hamiltonians. The prescription is further generalized to the case of complex unit cell compounds, with more than a single sublattice, and illustrated through examples from metallic alloys and disordered local moment simulations of paramagnetism in the prototype iron-based superconductor FeSe.
Τίτλος πηγής δημοσίευσης:	Physical Review B
Τόμος/Κεφάλαιο:	94
Τεύχος:	22
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2016 American Physical Society.
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο