XGe3 (X=Be, Mg, Ca, Sr, Ba) bileşiklerinin elektronik ve dinamik özellikleri
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Dosyalar
Tarih
2024
Yazarlar
Dergi Başlığı
Dergi ISSN
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Yayıncı
Aksaray Üniversitesi Fen Bilimleri Enstitüsü
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Bu tez çalışmasında tetragonal ve hekzagonal fazda XGe3 (X=Be, Mg, Ca, Sr, Ba) bileşiklerinin yapısal, mekanik, titreşimsel ve termodinamik özellikleri yoğunluk fonksiyonel teorisi yardımıyla hesaplandı. Hesaplamalar yapılırken elektron iyon etkileşimi PAW metodu, elektron-elektron etkileşimi ise PBE parametrizasyonu ile ele alındı. Geometrik optimizasyon sonucunda elde edilen örgü parametreleri mevcut verilerle karşılaştırılarak uyumlu olduğu görüldü. Bu bileşikler için elektronik band grafikleri ve durum yoğunluğu eğrileri çizdirilerek yorumlandı. Elastik sabitler "zor-zorlama" yöntemi kullanılarak hesaplandı ve mekaniksel olarak kararlı olan bileşikler için polikristal özellikleri de hesaplanarak detaylı bir şekilde incelendi. Ayrıca minimum termal iletkenlik değerleri de hesaplandı. Ek olarak fonon dağınımı ve fonon durum yoğunluğu eğrileri çizdirildi ve dinamik olarak kararlılıkları incelendi. Dinamik olarak kararlı bulunan bileşiklerin termodinamik özelliklerine bakıldı.
In this thesis study, the structural, mechanical, vibrational and thermodynamic properties of XGe3 (X=Be, Mg, Ca, Sr, Ba) compounds in tetragonal and hexagonal phases were calculated with the density functional theory. While making the calculations, the electron-ion interaction was handled with the PAW method, and the electron-electron interaction was handled with the PBE parameterization. The obtained lattice parameters from geometric optimization were found to be consistent with existing results. Electronic band structure and density of states curves for these compounds were plotted and interpreted. Elastic constants were calculated using the stress-strain method, and polycrystalline properties for mechanically stable compounds were also calculated and examined in detail. Minimum thermal conductivity values were also calculated. Additionally, phonon dispersion and phonon density of states were drawn and their dynamic stability was investigated. The thermodynamic properties of dynamically stable compounds were also analyzed.
In this thesis study, the structural, mechanical, vibrational and thermodynamic properties of XGe3 (X=Be, Mg, Ca, Sr, Ba) compounds in tetragonal and hexagonal phases were calculated with the density functional theory. While making the calculations, the electron-ion interaction was handled with the PAW method, and the electron-electron interaction was handled with the PBE parameterization. The obtained lattice parameters from geometric optimization were found to be consistent with existing results. Electronic band structure and density of states curves for these compounds were plotted and interpreted. Elastic constants were calculated using the stress-strain method, and polycrystalline properties for mechanically stable compounds were also calculated and examined in detail. Minimum thermal conductivity values were also calculated. Additionally, phonon dispersion and phonon density of states were drawn and their dynamic stability was investigated. The thermodynamic properties of dynamically stable compounds were also analyzed.
Açıklama
Anahtar Kelimeler
Yapısal Özellikler, Elektronik Özellikler, Mekanik Özellikler, Titreşimsel Özellikler, BeGe3, MgGe3, CaGe3, SrGe3, BaGe3
