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Ab initio study of PrAg intermetallic compound
(Elsevier, 2011)
In this work, a first-principles study on PrAg compound using the density functional theory implemented in the projector-augmented wave (PAW) method in the CsCl (B2) crystal structure has been performed. Based on the ...
Physical insights on the ultralow thermal conductivity of Ag8XSe6 (X = Si, Ge, and Sn)
(2022)
We have investigated the origins of ultralow thermal conductivity behavior in Ag8XSe6 (X = Si, Ge, and Sn) argyrodites compounds in orthorhombic Pmn21 structure by exploring mechanical and lattice dynamical properties using ...
Tb3Si5N9O Bileşiğinin Mekanik ve Elektronik Özelliklerinin Yoğunluk Fonksiyonel Teorisi ile İncelenmesi
(İzmir Yüksek Teknoloji Enstitüsü, 2018)
Nadir toprak elementlerinin oksonitridosilikatları RE 3[Si 5N9 O] ortorombik Pbcm (no: 57, Z=4) yapıda
kristal oluşturdukları yeni yapılan bir çalışmadan bilinmektedir [1]. Bu çalışmada, aynı serinin deneysel
sentezi ...
CaGe3 Bileşiğinin Mekanik ve Elektronik Özelliklerinin Yoğunluk Fonksiyonel Teorisi ile İncelenmesi
(İzmir Yüksek Teknoloji Enstitüsü, 2018)
Bu çalışmada tetragonal yapıda (I4/mmm, No. 139) kristalize olduğu bilinen CaGe3 bileşiğinin yapısal, mekanik ve
elektronik özellikleri VASP paket programında Yoğunluk Fonksiyonel Teorisi (DFT) kullanılarak hesaplandı.
...
BaGe3 Bileşiğinin Mekanik ve Titreşimsel Özellikleri: Ab-initio Çalışması
(Adnan MenderesÜniversitesi, 2018)
Bu çalışmada tetragonal yapıda (I4/mmm, No. 139) kristalize olduğu bilinen BaGe3 bileşiğinin yapısal, mekanik ve titreşimsel özellikleri VASP paket programı ile DFT kullanılarak hesaplandı. Hesaplamalarda elektron iyon ...
The structural, elastic and thermodynamic properties of intermetallic compound CeGa2
(Sciendo, 2012)
The structural, elastic and thermodynamic characteristics of CeGa2 compound in the AlB2 (space group: P6/mmm) and the omega trigonal (space group: P-3m1) type structures are investigated using the methods of density ...
Lattice dynamical properties of TcB2 compound
(Elsevier, 2012)
The structural, lattice dynamical, and some thermodynamical properties of TcB 2 in hexagonal AlB 2-type structure (Hex-I) (space group P6/mmm), hexagonal ReB 2-type structure (Hex-II) (space group P63/mmc) are investigated ...
First principles prediction of the elastic, electronic, and optical properties of Sb2S3 and Sb2Se3 compounds
(Elsevier, 2012)
We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb 2S 3 and Sb 2Se 3 compounds using the density functional theory within the local density approximation. ...
Ab-initio calculations on half-Heusler NiXSn (X = Zr, Hf) compounds: electronic and optical properties under pressure
(Indian Assoc Cultivation Science, 2017)
In this study, we have investigated the electronic and optical properties of half-Heusler NiXSn (X = Zr, Hf) compounds under pressure by means of first principles calculations. The generalized gradient approximation is ...
Crystal structures, elastic, and lattice dynamical properties of BeB2,NaB2,and CaB2 from the first principles
(Elsevier, 2012)
Based on density functional theory, we have studied the structural stability, elastic, mechanical, and lattice dynamical properties of BeB2, NaB2, and CaB2 compounds in AlB2, OsB2, and ReB2 structures, respectively. ...
