Thermodynamic Parameters of PbTe Crystals: DFT-Calculations
<blockquote><blockquote>Based on the analysis of the crystal NaCl type and electronic structure of cubic phase CdS crystals the cluster models have been built for calculation of the geometric and thermodynamic parameters. According to density functional theory (DFT) and using the hybrid...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Vasyl Stefanyk Precarpathian National University
2016-03-01
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| Series: | Фізика і хімія твердого тіла |
| Online Access: | http://journals.pu.if.ua/index.php/pcss/article/view/708 |
| _version_ | 1818154192694411264 |
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| author | D. M. Freik B. P. Volochanska T. O. Parashchuk |
| author_facet | D. M. Freik B. P. Volochanska T. O. Parashchuk |
| author_sort | D. M. Freik |
| collection | DOAJ |
| description | <blockquote><blockquote>Based on the analysis of the crystal NaCl type and electronic structure of cubic phase CdS crystals the cluster models have been built for calculation of the geometric and thermodynamic parameters. According to density functional theory (DFT) and using the hybrid valence base set B3LYP the temperature dependence of the energy ΔE and the enthalpy ΔH of formation, Gibbs free energy ΔG, entropy ΔS, specific heat at constant volume CV and pressure CP of the crystals have been found. The analytical expressions of the temperature dependences of presented thermodynamic parameters which was approximated from the quantum- chemical calculations data and with using mathematical package Maple 14 have been received. <br /><strong>Keywords: </strong>DFT, cluster models, the thermodynamic parameters, lead telluride.</blockquote></blockquote> |
| first_indexed | 2024-12-11T14:22:36Z |
| format | Article |
| id | doaj.art-1ef3a8eed8f04be4ac2728c0d4cba79e |
| institution | Directory Open Access Journal |
| issn | 1729-4428 2309-8589 |
| language | English |
| last_indexed | 2024-12-11T14:22:36Z |
| publishDate | 2016-03-01 |
| publisher | Vasyl Stefanyk Precarpathian National University |
| record_format | Article |
| series | Фізика і хімія твердого тіла |
| spelling | doaj.art-1ef3a8eed8f04be4ac2728c0d4cba79e2022-12-22T01:02:50ZengVasyl Stefanyk Precarpathian National UniversityФізика і хімія твердого тіла1729-44282309-85892016-03-01161283310.15330/pcss.16.1.28-33577Thermodynamic Parameters of PbTe Crystals: DFT-CalculationsD. M. Freik0B. P. Volochanska1T. O. Parashchuk2Прикарпатський національний університет імені Василя СтефаникаПрикарпатський національний університет імені Василя СтефаникаІвано-Франківський національний медичний університет<blockquote><blockquote>Based on the analysis of the crystal NaCl type and electronic structure of cubic phase CdS crystals the cluster models have been built for calculation of the geometric and thermodynamic parameters. According to density functional theory (DFT) and using the hybrid valence base set B3LYP the temperature dependence of the energy ΔE and the enthalpy ΔH of formation, Gibbs free energy ΔG, entropy ΔS, specific heat at constant volume CV and pressure CP of the crystals have been found. The analytical expressions of the temperature dependences of presented thermodynamic parameters which was approximated from the quantum- chemical calculations data and with using mathematical package Maple 14 have been received. <br /><strong>Keywords: </strong>DFT, cluster models, the thermodynamic parameters, lead telluride.</blockquote></blockquote>http://journals.pu.if.ua/index.php/pcss/article/view/708 |
| spellingShingle | D. M. Freik B. P. Volochanska T. O. Parashchuk Thermodynamic Parameters of PbTe Crystals: DFT-Calculations Фізика і хімія твердого тіла |
| title | Thermodynamic Parameters of PbTe Crystals: DFT-Calculations |
| title_full | Thermodynamic Parameters of PbTe Crystals: DFT-Calculations |
| title_fullStr | Thermodynamic Parameters of PbTe Crystals: DFT-Calculations |
| title_full_unstemmed | Thermodynamic Parameters of PbTe Crystals: DFT-Calculations |
| title_short | Thermodynamic Parameters of PbTe Crystals: DFT-Calculations |
| title_sort | thermodynamic parameters of pbte crystals dft calculations |
| url | http://journals.pu.if.ua/index.php/pcss/article/view/708 |
| work_keys_str_mv | AT dmfreik thermodynamicparametersofpbtecrystalsdftcalculations AT bpvolochanska thermodynamicparametersofpbtecrystalsdftcalculations AT toparashchuk thermodynamicparametersofpbtecrystalsdftcalculations |