Birefringence, linear and nonlinear second-order optical susceptibilities of a noncentrosymmetric chalcopyrite compound HgGa2S4

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00010053" target="_blank" >RIV/60076658:12640/09:00010053 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/67179843:_____/09:00342938

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Birefringence, linear and nonlinear second-order optical susceptibilities of a noncentrosymmetric chalcopyrite compound HgGa2S4

Popis výsledku v původním jazyce

We present the results of the ab initio theoretical study of the linear and nonlinear optical susceptibilities for the HgGa2S4 single crystals using the all electron full potential-linearized augmented plane wave (FPLAPW) method as implemented in the WIEN2K code. We employed generalized gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy. We have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure and optical susceptibilities calculations. Our calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at Gamma resulting in a direct energy gap. We present calculations of the frequency-dependent complex dielectric function epsilon(omega) and its zero-frequency limit epsilon(1)(0). The optical properties are analyzed, and the origin of some of the spectral peaks is discussed in terms of the calculated electronic band structure. The edge

Název v anglickém jazyce

Birefringence, linear and nonlinear second-order optical susceptibilities of a noncentrosymmetric chalcopyrite compound HgGa2S4

Popis výsledku anglicky

We present the results of the ab initio theoretical study of the linear and nonlinear optical susceptibilities for the HgGa2S4 single crystals using the all electron full potential-linearized augmented plane wave (FPLAPW) method as implemented in the WIEN2K code. We employed generalized gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy. We have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure and optical susceptibilities calculations. Our calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at Gamma resulting in a direct energy gap. We present calculations of the frequency-dependent complex dielectric function epsilon(omega) and its zero-frequency limit epsilon(1)(0). The optical properties are analyzed, and the origin of some of the spectral peaks is discussed in terms of the calculated electronic band structure. The edge

Druh

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

CEP obor

BO - Biofyzika

OECD FORD obor

—

Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2009

Kód důvěrnosti údajů

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

Název periodika

Current Opinion in Solid State & Materials Science

ISSN

1359-0286

e-ISSN

—

Svazek periodika

12

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

5

Strana od-do

—

Kód UT WoS článku

000265047700003

EID výsledku v databázi Scopus

—