Quantum chemical calculations of the polymorphic phase transition temperatures of ZnS, ZnSe, and ZnTe crystals

Raşit AHISKA; Dmytro FREIK; Taras PARASHCHUK; Igor GORICHOK

doi:https://doi.org/10.3906/fiz-1301-7

Makale detayları

Quantum chemical calculations of the polymorphic phase transition temperatures of ZnS, ZnSe, and ZnTe crystals

Yazarlar:

Raşit AHISKA | Dmytro FREIK | Taras PARASHCHUK | Igor GORICHOK

Yayıncı:

TUBITAK

Ana Başlıklar:

Fizik

Dergi:

Turkish Journal of Physics 2014 Vol.38 Issue 1, pp.125-129

Belge Tipi:

Makale

Yayın Tarihi:

5/2014

Belge Dili:

İngilizce

Document ID (Org No.):

2000760134

Sıklık:

İki Aylık

eISSN:

1303-6122

pISSN:

1300-0101

DOI:

https://doi.org/10.3906/fiz-1301-7

Anahtar kelimeler:

Özet:

 

Molecular models of polymorphs modifications of zinc chalcogenides have been  designed. Based on the results of ab initio quantum chemical calculations of  the crystal structure of clusters the temperature dependences of the Gibbs  energy of sphalerite and of wurtzite have been found. Phase transformations  \"sphalerite-wurtzite\" temperatures have been evaluated.

 

Molecular models of polymorphs modifications of zinc chalcogenides have been  designed. Based on the results of ab initio quantum chemical calculations of  the crystal structure of clusters the temperature dependences of the Gibbs  energy of sphalerite and of wurtzite have been found. Phase transformations  \"sphalerite-wurtzite\" temperatures have been evaluated.

Makale detayları

Quantum chemical calculations of the polymorphic phase transition temperatures of ZnS, ZnSe, and ZnTe crystals

Yazarlar:

Raşit AHISKA | Dmytro FREIK | Taras PARASHCHUK | Igor GORICHOK

Yayıncı:

TUBITAK

Ana Başlıklar:

Fizik

Dergi:

Turkish Journal of Physics 2014 Vol.38 Issue 1, pp.125-129

Belge Tipi:

Makale

Yayın Tarihi:

5/2014

Belge Dili:

İngilizce

Document ID (Org No.):

2000760134

Sıklık:

İki Aylık

eISSN:

1303-6122

pISSN:

1300-0101

DOI:

https://doi.org/10.3906/fiz-1301-7

Zinc chalcogenides

sphalerite

wurtzite

quantum chemical

Sayı

Makale detayları

Quantum chemical calculations of the polymorphic phase transition temperatures of ZnS, ZnSe, and ZnTe crystals

Yazarlar: Raşit AHISKA | Dmytro FREIK | Taras PARASHCHUK | Igor GORICHOK

Yayıncı: TUBITAK

Ana Başlıklar: Fizik

Dergi: Turkish Journal of Physics 2014 Vol.38 Issue 1, pp.125-129

Belge Tipi: Makale

Yayın Tarihi: 5/2014

Belge Dili: İngilizce

Document ID (Org No.): 2000760134

Sıklık: İki Aylık

eISSN: 1303-6122

pISSN: 1300-0101

DOI: https://doi.org/10.3906/fiz-1301-7

Zinc chalcogenides

sphalerite

wurtzite

quantum chemical

Sayı

Yazarlar:

Raşit AHISKA | Dmytro FREIK | Taras PARASHCHUK | Igor GORICHOK

Yayıncı:

TUBITAK

Ana Başlıklar:

Fizik

Dergi:

Turkish Journal of Physics 2014 Vol.38 Issue 1, pp.125-129

Belge Tipi:

Makale

Yayın Tarihi:

5/2014

Belge Dili:

İngilizce

Document ID (Org No.):

2000760134

Sıklık:

İki Aylık

eISSN:

1303-6122

pISSN:

1300-0101

DOI:

https://doi.org/10.3906/fiz-1301-7