Investigation of optoelectronic properties of cubic perovskite LaGaO{sub 3}
The structural, electronic, bonding and optical properties of cubic perovskite LaGaO{sub 3} have been calculated using the full-potential linearized augmented plane wave (FP-LAPW) method in the density functional theory (DFT) as embodied in WIEN2k code. The modified Becke-Johnson (mBJ) potential is...
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| creator | Babu, K. Ephraim Murali, N. Babu, K. Vijaya Shibeshi, Paulos Taddesse Veeraiah, V. |
| description | The structural, electronic, bonding and optical properties of cubic perovskite LaGaO{sub 3} have been calculated using the full-potential linearized augmented plane wave (FP-LAPW) method in the density functional theory (DFT) as embodied in WIEN2k code. The modified Becke-Johnson (mBJ) potential is applied for the calculation of electronic and optical properties. The calculated lattice constant is in good agreement with the experimental result. The predicted band structure shows an indirect (M-X) band gap of 4.22 eV. The bonding in the material is of mixed covalent and ionic nature. Optical properties like dielectric function, refractive index, reflectivity, conductivity and absorption coefficient are presented. |
| doi_str_mv | 10.1063/1.4898236 |
| format | Article |
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| language | eng |
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| source | AIP Journals Complete |
| subjects | ABSORPTION CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY COVALENCE DENSITY FUNCTIONAL METHOD DIELECTRIC MATERIALS ELECTRONIC STRUCTURE ENERGY GAP EV RANGE GALLIUM OXIDES LANTHANUM COMPOUNDS LATTICE PARAMETERS PEROVSKITE POTENTIALS REFLECTIVITY REFRACTIVE INDEX W CODES WAVE PROPAGATION |
| title | Investigation of optoelectronic properties of cubic perovskite LaGaO{sub 3} |
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