An unusual Cu/Te hybridization in the Cu0.3ZrTe2 intercalation compound

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F22%3A10456764" target="_blank" >RIV/00216208:11320/22:10456764 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=FQIvyHvA63" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=FQIvyHvA63</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jallcom.2022.166580" target="_blank" >10.1016/j.jallcom.2022.166580</a>

Jazyk výsledku

angličtina

Název v původním jazyce

An unusual Cu/Te hybridization in the Cu0.3ZrTe2 intercalation compound

Popis výsledku v původním jazyce

The electronic structure of the novel intercalation compound Cu0.3ZrTe2 was analyzed using the X-ray photoelectron spectroscopy, resonant photoelectron spectroscopy and DFT calculations. The resonant photoemission enhancement of the valence band features of Cu0.3ZrTe2 at the Zr 3pRIGHTWARDS ARROW4d and Cu 3pRIGHTWARDS ARROW3d photo absorption thresholds was studied. The tetrahedral coordination of the Cu atoms by the Te atoms was shown to be responsible for the strong chemical bonding of the Cu atoms within the ZrTe2 lattice through the Cu 3d/Te 5p hybridization. These findings were confirmed by theoretical density of states (DOS) calculations performed for CuxZrTe2 (x = 0.25 and 0.5) with the Cu atoms tetrahedrally and octahedrally coordinated by Te atoms. It was concluded that the substitution of atoms in the CuxTiSe2 system with heavier and polarizable ones (SeRIGHTWARDS ARROWTe, TiRIGHTWARDS ARROWZr), i.e. an increase in the lattice polarizability, destabilizes the octahedral coordination of the Cu atoms by the Se/Te ones. This limits the stability of the phases characterized by quantum states with a charge density wave and superconductivity.

Název v anglickém jazyce

An unusual Cu/Te hybridization in the Cu0.3ZrTe2 intercalation compound

Popis výsledku anglicky

The electronic structure of the novel intercalation compound Cu0.3ZrTe2 was analyzed using the X-ray photoelectron spectroscopy, resonant photoelectron spectroscopy and DFT calculations. The resonant photoemission enhancement of the valence band features of Cu0.3ZrTe2 at the Zr 3pRIGHTWARDS ARROW4d and Cu 3pRIGHTWARDS ARROW3d photo absorption thresholds was studied. The tetrahedral coordination of the Cu atoms by the Te atoms was shown to be responsible for the strong chemical bonding of the Cu atoms within the ZrTe2 lattice through the Cu 3d/Te 5p hybridization. These findings were confirmed by theoretical density of states (DOS) calculations performed for CuxZrTe2 (x = 0.25 and 0.5) with the Cu atoms tetrahedrally and octahedrally coordinated by Te atoms. It was concluded that the substitution of atoms in the CuxTiSe2 system with heavier and polarizable ones (SeRIGHTWARDS ARROWTe, TiRIGHTWARDS ARROWZr), i.e. an increase in the lattice polarizability, destabilizes the octahedral coordination of the Cu atoms by the Se/Te ones. This limits the stability of the phases characterized by quantum states with a charge density wave and superconductivity.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10305 - Fluids and plasma physics (including surface physics)

Projekt

<a href="/cs/project/LM2018116" target="_blank" >LM2018116: Laboratoř fyziky povrchů - Optická dráha pro výzkum materiálů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Alloys and Compounds

ISSN

0925-8388

e-ISSN

1873-4669

Svazek periodika

924

Číslo periodika v rámci svazku

Nov

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

10

Strana od-do

166580

Kód UT WoS článku

000969806400002

EID výsledku v databázi Scopus

2-s2.0-85135870394