Etude des propriétés mécaniques et vibrationnelles de l'alliage ternaire ALX In1-x Sb / Samir Zerroug

Public ISBD Titre : Etude des propriétés mécaniques et vibrationnelles de l'alliage ternaire ALX In1-x Sb Type de document : texte imprimé Auteurs : Samir Zerroug ; F. Ali Sahraoui, Directeur de thèse Editeur : Setif:UFA Année de publication : 2005 Importance : 1 vol (107 f.) Format : 29 cm Langues : Français (fre) Catégories : Thèses & Mémoires:Physique Mots-clés : Propriétés mécaniques Index. décimale : 530 Physique Côte titre : MPH/0106-0110 Etude des propriétés mécaniques et vibrationnelles de l'alliage ternaire ALX In1-x Sb [texte imprimé] / Samir Zerroug ; F. Ali Sahraoui, Directeur de thèse . - [S.l.] : Setif:UFA, 2005 . - 1 vol (107 f.) ; 29 cm. Langues : Français (fre) Catégories : Thèses & Mémoires:Physique Mots-clés : Propriétés mécaniques Index. décimale : 530 Physique Côte titre : MPH/0106-0110

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Investigation Of The Pressure Effect On The Structural And Electronic Properties Of The YN Compound / Nassim Boudissa

Public ISBD Titre : Investigation Of The Pressure Effect On The Structural And Electronic Properties Of The YN Compound Type de document : document électronique Auteurs : Nassim Boudissa, Auteur ; Samir Zerroug, Directeur de thèse Editeur : Setif:UFA Année de publication : 2024 Importance : 1 vol (49 f.) Format : 29 cm Langues : Anglais (eng) Catégories : Thèses & Mémoires:Physique Mots-clés : The Effect Of Hydrostatic Pressure Ab-initio Calculation Density Functional Theory DFT Index. décimale : 530 - Physique Résumé : We employed first-principles calculations ( ab-initio ) based on the full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT) to investigate the structural and electronic properties of yttrium nitride (YN) across three phases: Wurtzite, caesium chloride (CsCl) , and rocksalt (NaCl) . These calculations were conducted at both zero pressure and under hydrostatic pressure. Our findings concur with prior research, indicating that the rocksalt-like structure is the most stable phase for YN. At zero pressure, we predict YN in the rocksalt structure to behave as a semiconductor with an indirect bandgap of 1.07 eV. The calculations suggest a phase transition from rocksalt to caesium chloride at around 127.4 GPa. Additionally, a transition from an indirect (Γ-X) bandgap semiconductor to a direct (X-X) one is predicted to occur at a pressure of approximately 83.85 GPa. To the best of our knowledge, this study presents the determination of the electron effective mass for rocksalt YN. The information gleaned from this investigation holds promise for the potential application of YN as an active layer in electronic devices like diodes and transistors. Note de contenu : Sommaire Chapter I : Density Functional Theory (DFT) I. Introduction .............................................................................................................................................. - 4 - II. Schrödinger's Equation ............................................................................................................................. - 4 - III. Born-Oppenheimer Approximation ...................................................................................................... - 5 - IV. Hartree-Fock Approximation ................................................................................................................ - 5 - V. Density Functional Theory (DFT) ............................................................................................................. - 7 - V.1 The Theorems Of Hohenberg And Khon ......................................................................................... - 7 - V.1.1 Theorem 01 ............................................................................................................................... - 7 - V.1.2 Theorem 02 ............................................................................................................................... - 8 - V.2 The Kohn-Sham Equations ............................................................................................................... - 8 - V.3 Local Density Approximation (LDA) .............................................................................................. - 9 - V.4 Generalized Gradient Approximation (GGA) ................................................................................. - 10 - V.5 EV-GGA Approximation ................................................................................................................ - 10 - V.6 mBJ Approximation ........................................................................................................................ - 11 - V.7 Solving The Kohn-Sham Equations ............................................................................................... - 11 - VI. References ......................................................................................................................................... - 14 - Chapter II : ab - initio Calculation Method I. Introduction ........................................................................................................................................... - 16 - II. The Augmented And Linearized Planar Waves Method ........................................................................ - 16 - II.1 The Augmented Planar Waves (APW) Method .............................................................................. - 16 - II.2 Principle Of The FP – LAPW Method ........................................................................................... - 19 - II.3 The Roles of Linearization Energies (E1) ....................................................................................... - 20 - II.4 Local Orbit Development ............................................................................................................... - 20 - II.5 The LAPW + LO Method ............................................................................................................... - 21 - II.6 The APW + LO Method ................................................................................................................. - 21 - II.7 The Concept Of The FP – LAPW Method ..................................................................................... - 22 - III. The WIEN2k Code ................................................................................................................................ - 22 - IV. References ......................................................................................................................................... - 24 - Chapter III : General Information On The Materials Studied I. Introduction ........................................................................................................................................... - 26 - II. Alloy ...................................................................................................................................................... - 26 - II.1 Definition Of An Alloy ................................................................................................................... - 26 - II.1.1 Ferrous alloys ......................................................................................................................... - 26 - II.1.2 Non-ferrous alloys .................................................................................................................. - 26 - II.2 Characteristics Of Alloys ................................................................................................................ - 26 - II.3 Classification Of Alloys ................................................................................................................. - 28 - III. Characteristics Of The Compounds .................................................................................................... - 29 - III.1 Crystalline Structure ....................................................................................................................... - 29 - III.2 Electronic Configuration Of Compounds ....................................................................................... - 30 - IV. First Zone Of Brillouin ....................................................................................................................... - 30 - IV.1 High Symmetry Points ................................................................................................................... - 31 - IV.2 Lines Of High Symmetry ............................................................................................................... - 32 - V. Conclusion ............................................................................................................................................. - 32 - VI. References ......................................................................................................................................... - 33 - Chapter IV : Results And Discussions I. Introduction ........................................................................................................................................... - 35 - II. Calculation Details ................................................................................................................................ - 35 - III. Calculation Method ............................................................................................................................. - 36 - IV. Structural Properties ........................................................................................................................... - 36 - V. Electronic Properties .............................................................................................................................. - 41 - V.1 The Band Structure ......................................................................................................................... - 42 - V.1.1 Reason For The Transition From Indirect To Direct Band Gap ............................................. - 44 - V.1.2 Implications Of The Transition From Indirect To Direct Band Gap ...................................... - 44 - V.2 Effective Mass ............................................................................................................................... - 45 - VI. References ......................................................................................................................................... - 47 - General Conclusion ....................................................................................................................................... - 49 - Côte titre : MAPH/0639 Investigation Of The Pressure Effect On The Structural And Electronic Properties Of The YN Compound [document électronique] / Nassim Boudissa, Auteur ; Samir Zerroug, Directeur de thèse . - [S.l.] : Setif:UFA, 2024 . - 1 vol (49 f.) ; 29 cm. Langues : Anglais (eng) Catégories : Thèses & Mémoires:Physique Mots-clés : The Effect Of Hydrostatic Pressure Ab-initio Calculation Density Functional Theory DFT Index. décimale : 530 - Physique Résumé : We employed first-principles calculations ( ab-initio ) based on the full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT) to investigate the structural and electronic properties of yttrium nitride (YN) across three phases: Wurtzite, caesium chloride (CsCl) , and rocksalt (NaCl) . These calculations were conducted at both zero pressure and under hydrostatic pressure. Our findings concur with prior research, indicating that the rocksalt-like structure is the most stable phase for YN. At zero pressure, we predict YN in the rocksalt structure to behave as a semiconductor with an indirect bandgap of 1.07 eV. The calculations suggest a phase transition from rocksalt to caesium chloride at around 127.4 GPa. Additionally, a transition from an indirect (Γ-X) bandgap semiconductor to a direct (X-X) one is predicted to occur at a pressure of approximately 83.85 GPa. To the best of our knowledge, this study presents the determination of the electron effective mass for rocksalt YN. The information gleaned from this investigation holds promise for the potential application of YN as an active layer in electronic devices like diodes and transistors. Note de contenu : Sommaire Chapter I : Density Functional Theory (DFT) I. Introduction .............................................................................................................................................. - 4 - II. Schrödinger's Equation ............................................................................................................................. - 4 - III. Born-Oppenheimer Approximation ...................................................................................................... - 5 - IV. Hartree-Fock Approximation ................................................................................................................ - 5 - V. Density Functional Theory (DFT) ............................................................................................................. - 7 - V.1 The Theorems Of Hohenberg And Khon ......................................................................................... - 7 - V.1.1 Theorem 01 ............................................................................................................................... - 7 - V.1.2 Theorem 02 ............................................................................................................................... - 8 - V.2 The Kohn-Sham Equations ............................................................................................................... - 8 - V.3 Local Density Approximation (LDA) .............................................................................................. - 9 - V.4 Generalized Gradient Approximation (GGA) ................................................................................. - 10 - V.5 EV-GGA Approximation ................................................................................................................ - 10 - V.6 mBJ Approximation ........................................................................................................................ - 11 - V.7 Solving The Kohn-Sham Equations ............................................................................................... - 11 - VI. References ......................................................................................................................................... - 14 - Chapter II : ab - initio Calculation Method I. Introduction ........................................................................................................................................... - 16 - II. The Augmented And Linearized Planar Waves Method ........................................................................ - 16 - II.1 The Augmented Planar Waves (APW) Method .............................................................................. - 16 - II.2 Principle Of The FP – LAPW Method ........................................................................................... - 19 - II.3 The Roles of Linearization Energies (E1) ....................................................................................... - 20 - II.4 Local Orbit Development ............................................................................................................... - 20 - II.5 The LAPW + LO Method ............................................................................................................... - 21 - II.6 The APW + LO Method ................................................................................................................. - 21 - II.7 The Concept Of The FP – LAPW Method ..................................................................................... - 22 - III. The WIEN2k Code ................................................................................................................................ - 22 - IV. References ......................................................................................................................................... - 24 - Chapter III : General Information On The Materials Studied I. Introduction ........................................................................................................................................... - 26 - II. Alloy ...................................................................................................................................................... - 26 - II.1 Definition Of An Alloy ................................................................................................................... - 26 - II.1.1 Ferrous alloys ......................................................................................................................... - 26 - II.1.2 Non-ferrous alloys .................................................................................................................. - 26 - II.2 Characteristics Of Alloys ................................................................................................................ - 26 - II.3 Classification Of Alloys ................................................................................................................. - 28 - III. Characteristics Of The Compounds .................................................................................................... - 29 - III.1 Crystalline Structure ....................................................................................................................... - 29 - III.2 Electronic Configuration Of Compounds ....................................................................................... - 30 - IV. First Zone Of Brillouin ....................................................................................................................... - 30 - IV.1 High Symmetry Points ................................................................................................................... - 31 - IV.2 Lines Of High Symmetry ............................................................................................................... - 32 - V. Conclusion ............................................................................................................................................. - 32 - VI. References ......................................................................................................................................... - 33 - Chapter IV : Results And Discussions I. Introduction ........................................................................................................................................... - 35 - II. Calculation Details ................................................................................................................................ - 35 - III. Calculation Method ............................................................................................................................. - 36 - IV. Structural Properties ........................................................................................................................... - 36 - V. Electronic Properties .............................................................................................................................. - 41 - V.1 The Band Structure ......................................................................................................................... - 42 - V.1.1 Reason For The Transition From Indirect To Direct Band Gap ............................................. - 44 - V.1.2 Implications Of The Transition From Indirect To Direct Band Gap ...................................... - 44 - V.2 Effective Mass ............................................................................................................................... - 45 - VI. References ......................................................................................................................................... - 47 - General Conclusion ....................................................................................................................................... - 49 - Côte titre : MAPH/0639

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