DFT calculation of the electronic structure and optical properties of two strontium germanium nitrides: alpha-Sr2GeN2 and beta-Sr2GeN2

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885158" target="_blank" >RIV/60076658:12520/13:43885158 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S0925838813001084" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0925838813001084</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jallcom.2013.01.062" target="_blank" >10.1016/j.jallcom.2013.01.062</a>

Jazyk výsledku

angličtina

Název v původním jazyce

DFT calculation of the electronic structure and optical properties of two strontium germanium nitrides: alpha-Sr2GeN2 and beta-Sr2GeN2

Popis výsledku v původním jazyce

The existence of alpha-Sr2GeN2 and beta-Sr2GeN2 were reported recently with their structural properties. In this paper, electronic and optical properties have been investigated using density functional theory. The Perdew-Burke-Ernzerhof generalized gradient approximation (GGA-PBE) is used for the exchange and correlation potential to calculate the optimized parameters of the structures. Our results confirm the previous observation of the atomic positions and lattice parameters for both crystals. The values of the unit cell volume of alpha- and beta-Sr2GeN2 are in good agreement with the experimental values. The local density approximation (LDA), (GGA), the Engel-Vosko GGA approximation (EV-GGA) and the modified Becke-Johnson method (mBJ) were used to calculate the electronic and optical properties. Our results show that alpha-Sr2GeN2 has a small band gap of about 0.0 eV (LDA), 0.050 eV (GGA), 0.210 eV (EVGGA) and 0.268 eV (mBJ) while beta-Sr2GeN2 has energy band gap of about 0.10 eV (E

Název v anglickém jazyce

DFT calculation of the electronic structure and optical properties of two strontium germanium nitrides: alpha-Sr2GeN2 and beta-Sr2GeN2

Popis výsledku anglicky

The existence of alpha-Sr2GeN2 and beta-Sr2GeN2 were reported recently with their structural properties. In this paper, electronic and optical properties have been investigated using density functional theory. The Perdew-Burke-Ernzerhof generalized gradient approximation (GGA-PBE) is used for the exchange and correlation potential to calculate the optimized parameters of the structures. Our results confirm the previous observation of the atomic positions and lattice parameters for both crystals. The values of the unit cell volume of alpha- and beta-Sr2GeN2 are in good agreement with the experimental values. The local density approximation (LDA), (GGA), the Engel-Vosko GGA approximation (EV-GGA) and the modified Becke-Johnson method (mBJ) were used to calculate the electronic and optical properties. Our results show that alpha-Sr2GeN2 has a small band gap of about 0.0 eV (LDA), 0.050 eV (GGA), 0.210 eV (EVGGA) and 0.268 eV (mBJ) while beta-Sr2GeN2 has energy band gap of about 0.10 eV (E

Druh

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

CEP obor

BO - Biofyzika

OECD FORD obor

—

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)

Rok uplatnění

2013

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

—

Svazek periodika

559

Číslo periodika v rámci svazku

Neuveden

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

7

Strana od-do

181-187

Kód UT WoS článku

000316679800032

EID výsledku v databázi Scopus

—