First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr(2)ZnA(2) (A=P, As and Sb)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885111" target="_blank" >RIV/60076658:12520/13:43885111 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S0304885313004423" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0304885313004423</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jmmm.2013.06.021" target="_blank" >10.1016/j.jmmm.2013.06.021</a>

Jazyk výsledku

angličtina

Název v původním jazyce

First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr(2)ZnA(2) (A=P, As and Sb)

Popis výsledku v původním jazyce

We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of Sr(2)ZnA(2) (A=P, As and Sb) based on density-functional theory using the local density approximation (LDA), generalized-gradient approximation (GGA) and the Engel-Vosko GGA formalism (EV-GGA). Additionally, modified Becke-Johnson (mBJ) is also used to improve the band splitting results. The calculated band structure and density of states show that Sr(2)ZnA(2) compounds are metallic. The total DOS at Fermi level N(E-F) is 72.92, 73.06 and 33.47 states/eV and the bare electronic specific heat coefficient (gamma) is 12.64, 5.805 and 12.67 mJ/mol-K-2 for Sr2ZnP2, Sr2ZnAs2 and Sr2ZnSb2, respectively. The Fermi surface ofSr(2)ZnA(2) compounds is composed of two bands crossing along the Gamma-A direction of Brillouin zone. There exists a strong hybridization between Zn-p/s and Sb-d, Sb-p and Sr-d and also between Sr-s and Sr-p states. The bonding features

Název v anglickém jazyce

First-principles study of the electronic structure, charge density, Fermi surface and optical properties of zintl phases compounds Sr(2)ZnA(2) (A=P, As and Sb)

Popis výsledku anglicky

We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of Sr(2)ZnA(2) (A=P, As and Sb) based on density-functional theory using the local density approximation (LDA), generalized-gradient approximation (GGA) and the Engel-Vosko GGA formalism (EV-GGA). Additionally, modified Becke-Johnson (mBJ) is also used to improve the band splitting results. The calculated band structure and density of states show that Sr(2)ZnA(2) compounds are metallic. The total DOS at Fermi level N(E-F) is 72.92, 73.06 and 33.47 states/eV and the bare electronic specific heat coefficient (gamma) is 12.64, 5.805 and 12.67 mJ/mol-K-2 for Sr2ZnP2, Sr2ZnAs2 and Sr2ZnSb2, respectively. The Fermi surface ofSr(2)ZnA(2) compounds is composed of two bands crossing along the Gamma-A direction of Brillouin zone. There exists a strong hybridization between Zn-p/s and Sb-d, Sb-p and Sr-d and also between Sr-s and Sr-p states. The bonding features

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BH - Optika, masery a lasery

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

Journal of Magnetism and Magnetic Materials

ISSN

0304-8853

e-ISSN

—

Svazek periodika

345

Číslo periodika v rámci svazku

Neuveden

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

10

Strana od-do

294-303

Kód UT WoS článku

000324045300050

EID výsledku v databázi Scopus

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