Yazar "Gürel, Tanju" için listeleme
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Ab initio lattice dynamics and thermodynamics of rare-earth hexaborides LaB6 and CeB6
Gürel, Tanju; Eryigit, Resul (Amer Physical Soc, 2010)We have performed an ab initio study of structural, elastic, lattice-dynamical, and thermodynamical properties of rare-earth hexaborides LaB6 and CeB6. The calculations have been carried out within the density-functional ... -
Ab initio study of structural, elastic, and vibrational properties of transition-metal disilicides NbSi2 and TaSi2 in hexagonal C40 structure
Ertürk, Esra; Gürel, Tanju (Elsevier, 2018)We present an ab initio study of structural, elastic and vibrational properties of transition-metal disilicides NbSi2 and TaSi2. The calculations have been carried out within the density-functional theory and linear-response ... -
Ab initio study on the rare-earth iron-pnictides RFeAsO (R = Pr, Nd, Sm, Gd) in the low-temperature Cmma phase
Ertürk, Esra; Gürel, Tanju; Lukoyanov, A. V.; Akçay, Güven; Eryigit, Resul; Anisimov, V. I. (Iop Publishing Ltd, 2014)We present density functional theory calculations on the iron-based pnictides RFeAsO (R = Pr, Nd, Sm, Gd). The calculations have been carried out using plane waves and the projector augmented wave (PAW) pseudopotential ... -
Bazı dörtlü yarım-heusler malzemelerin yapısal, elektronik, titreşimsel ve termoelektrik özelliklerinin temel ilkelerden incelenmesi
Eroğlu, Musa Rıza (Tekirdağ Namık Kemal Üniversitesi, 2020)Yarım-Heusler malzemelerden 18 değerlik elektronuna sahip olanlar yarı-iletken davranış sergilemekte ve termoelektrik özellikleri bakımından yoğun olarak çalışılmaktadır. Üç farklı atomdan oluşan 18-elektrona sahip ... -
Characterization of vibrational and mechanical properties of quaternary compounds Cu2ZnSnS4 and Cu2ZnSnSe4 in kesterite and stannite structures
Gürel, Tanju; Sevik, Cem; Çagın, Tahir (Amer Physical Soc, 2011)In this paper, structural, elastic, and dynamical properties of Cu2ZnSnS4 and Cu2ZnSnSe4 are calculated for kesterite and stannite structures using the density functional and density functional perturbation theories. The ... -
Comprehensive investigation of the extremely low lattice thermal conductivity and thermoelectric properties of BaIn2Te4
Gürel, Tanju; Altunay, Yasemin Aslantürk; Bulut, Pınar; Yıldırım, Serbülent; Sevik, Cem (Amer Physical Soc, 2022)Recently, an extremely low lattice thermal conductivity value has been reported for the alkali-based telluride material BaIn2Te4. The value is comparable with low-thermal conductivity metal chalcogenides, and the glass ... -
Promising room temperature thermoelectric conversion efficiency of zinc-blende AgI from first principles
Bulut, Pınar; Beceren, B.; Yıldırım, S.; Sevik, C.; Gürel, Tanju (IOP Publishing Ltd, 2020)The theoretical investigation on structural, vibrational, and electronic properties of zinc-blende (ZB) AgI were carried out employing first principles density functional theory calculations. Thermoelectric properties then ... -
Spectral properties of LiFeAs: An LDA plus DMFT study
Skornyakov, S. L.; Novoselov, D. Y.; Gürel, Tanju; Anisimov, V. I. (Maik Nauka/Interperiodica/Springer, 2012)Spectral properties of LiFeAs superconductor are investigated within the LDA+DMFT method. Calculated distribution of the spectral weight in the k-space is in good agreement with angle-resolved photoemission (ARPES) spectra. ... -
Zıntl BaIn2Te4 malzemesinin yapısal, elektronik, termoelektrik ve termal taşınım özelliklerinin temel ilkeler ile incelenmesi
Altunay, Yasemin Aslantürk (Tekirdağ Namık Kemal Üniversitesi, 2022)Bu çalışmada tellür tabanlı BaIn2Te4 malzemesinin yapısal, elektronik, örgü dinamiksel, termoelektrik ve termal taşınım özellikleri kuramsal olarak incelenmiştir. Toplam enerji ve örgü dinamiksel hesaplamalar yoğunluk ...