Dispersion of the linear and nonlinear optical susceptibilities of disilver germanium sulfide from DFT calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885160" target="_blank" >RIV/60076658:12520/13:43885160 - isvavai.cz</a>

Výsledek na webu

<a href="http://link.springer.com/article/10.1007%2Fs10853-012-6961-6" target="_blank" >http://link.springer.com/article/10.1007%2Fs10853-012-6961-6</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s10853-012-6961-6" target="_blank" >10.1007/s10853-012-6961-6</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Dispersion of the linear and nonlinear optical susceptibilities of disilver germanium sulfide from DFT calculations

Popis výsledku v původním jazyce

The dispersion of the linear and nonlinear optical susceptibilities is calculated for disilver germanium sulfide (Ag2GeS3) using the all-electron full potential linearized augmented plane wave (FP-LAPW) method. Calculations are performed with four exchange correlations namely local density approximation (LDA), general gradient approximation (GGA), Engel-Vosko generalized gradient approximation (EVGGA), and modified Becke-Johnson potential (mBJ). Our calculations give a band gap of 0.40 eV (LDA), 0.42 eV(GGA), 1.03 eV (EVGGA), and 1.30 eV (mBJ) in comparison with our measured gap (1.98 eV). The mBJ exchange correlation gives the best agreement with experiment. We find that the calculated linear optical susceptibilities of Ag2GeS3 show considerable anisotropy which is useful for second harmonic generation and optical parametric oscillation. To analyze the spectra of the calculated chi (113) ((2)) (omega), chi (232) ((2)) (omega), chi (311) ((2)) (omega), chi (322) ((2)) (omega), and chi

Název v anglickém jazyce

Dispersion of the linear and nonlinear optical susceptibilities of disilver germanium sulfide from DFT calculations

Popis výsledku anglicky

The dispersion of the linear and nonlinear optical susceptibilities is calculated for disilver germanium sulfide (Ag2GeS3) using the all-electron full potential linearized augmented plane wave (FP-LAPW) method. Calculations are performed with four exchange correlations namely local density approximation (LDA), general gradient approximation (GGA), Engel-Vosko generalized gradient approximation (EVGGA), and modified Becke-Johnson potential (mBJ). Our calculations give a band gap of 0.40 eV (LDA), 0.42 eV(GGA), 1.03 eV (EVGGA), and 1.30 eV (mBJ) in comparison with our measured gap (1.98 eV). The mBJ exchange correlation gives the best agreement with experiment. We find that the calculated linear optical susceptibilities of Ag2GeS3 show considerable anisotropy which is useful for second harmonic generation and optical parametric oscillation. To analyze the spectra of the calculated chi (113) ((2)) (omega), chi (232) ((2)) (omega), chi (311) ((2)) (omega), chi (322) ((2)) (omega), and chi

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 MATERIALS SCIENCE

ISSN

0022-2461

e-ISSN

—

Svazek periodika

48

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

1955-1965

Kód UT WoS článku

000312906400012

EID výsledku v databázi Scopus

—