First principles study of structural and electronic properties of binary strontium chalcogenides under pressure

N.A.

Makale detayları

First principles study of structural and electronic properties of binary strontium chalcogenides under pressure

Yazarlar:

N.A.

Yayıncı:

Yildiz Technical University

Ana Başlıklar:

Biochemistry and Cell Biology (Other)

Dergi:

Sigma Journal of Engineering and Natural Sciences Vol.41 Issue 6, pp.1231-1244

Belge Tipi:

Makale

Yayın Tarihi:

12/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001311392

pISSN:

1304-7191

Anahtar kelimeler:

Özet:

 The effect of pressure on the structural and electronic properties of the two binary compounds SrSe and SrTe have been investigated in the present work. The calculations were carried out with the CASTEP code which uses the density functional theory DFT based on the pseudopotential and plane-wave PW-PP method. To evaluate the exchange and correlation energy, we used the generalized gradient approximation GGA-PBE. Our results show that, at ambient conditions, the two studied compounds are more stable in the NaCl-type phase B1. Under the effect of pressure, the two materials undergo a phase transition to crystallize in the CsCl-like structure B2 at pressures equal to 16 GPa and 12.33 GPa for the compounds SrSe and SrTe, respectively. Analysis of the band structure under conditions of pressure and zero temperature shows that the two compounds are indirect semiconductors. Under the effect of pressure, our calculations predict that the two compounds change electronically to become metals at pressures greater than 46 GPa for SrSe and 13 GPa for SrTe. To give a quantitative description of the variation of the structural and electronic parameters of the two structures with the pressure, we extracted the parametric functions of these parameters as a function of the pressure. Our results are presented and compared with a different experimental and theoretical works.

 The effect of pressure on the structural and electronic properties of the two binary compounds SrSe and SrTe have been investigated in the present work. The calculations were carried out with the CASTEP code which uses the density functional theory DFT based on the pseudopotential and plane-wave PW-PP method. To evaluate the exchange and correlation energy, we used the generalized gradient approximation GGA-PBE. Our results show that, at ambient conditions, the two studied compounds are more stable in the NaCl-type phase B1. Under the effect of pressure, the two materials undergo a phase transition to crystallize in the CsCl-like structure B2 at pressures equal to 16 GPa and 12.33 GPa for the compounds SrSe and SrTe, respectively. Analysis of the band structure under conditions of pressure and zero temperature shows that the two compounds are indirect semiconductors. Under the effect of pressure, our calculations predict that the two compounds change electronically to become metals at pressures greater than 46 GPa for SrSe and 13 GPa for SrTe. To give a quantitative description of the variation of the structural and electronic parameters of the two structures with the pressure, we extracted the parametric functions of these parameters as a function of the pressure. Our results are presented and compared with a different experimental and theoretical works.

 The effect of pressure on the structural and electronic properties of the two binary compounds SrSe and SrTe have been investigated in the present work. The calculations were carried out with the CASTEP code which uses the density functional theory DFT based on the pseudopotential and plane-wave PW-PP method. To evaluate the exchange and correlation energy, we used the generalized gradient approximation GGA-PBE. Our results show that, at ambient conditions, the two studied compounds are more stable in the NaCl-type phase B1. Under the effect of pressure, the two materials undergo a phase transition to crystallize in the CsCl-like structure B2 at pressures equal to 16 GPa and 12.33 GPa for the compounds SrSe and SrTe, respectively. Analysis of the band structure under conditions of pressure and zero temperature shows that the two compounds are indirect semiconductors. Under the effect of pressure, our calculations predict that the two compounds change electronically to become metals at pressures greater than 46 GPa for SrSe and 13 GPa for SrTe. To give a quantitative description of the variation of the structural and electronic parameters of the two structures with the pressure, we extracted the parametric functions of these parameters as a function of the pressure. Our results are presented and compared with a different experimental and theoretical works.

 The effect of pressure on the structural and electronic properties of the two binary compounds SrSe and SrTe have been investigated in the present work. The calculations were carried out with the CASTEP code which uses the density functional theory DFT based on the pseudopotential and plane-wave PW-PP method. To evaluate the exchange and correlation energy, we used the generalized gradient approximation GGA-PBE. Our results show that, at ambient conditions, the two studied compounds are more stable in the NaCl-type phase B1. Under the effect of pressure, the two materials undergo a phase transition to crystallize in the CsCl-like structure B2 at pressures equal to 16 GPa and 12.33 GPa for the compounds SrSe and SrTe, respectively. Analysis of the band structure under conditions of pressure and zero temperature shows that the two compounds are indirect semiconductors. Under the effect of pressure, our calculations predict that the two compounds change electronically to become metals at pressures greater than 46 GPa for SrSe and 13 GPa for SrTe. To give a quantitative description of the variation of the structural and electronic parameters of the two structures with the pressure, we extracted the parametric functions of these parameters as a function of the pressure. Our results are presented and compared with a different experimental and theoretical works.

Makale detayları

First principles study of structural and electronic properties of binary strontium chalcogenides under pressure

Yazarlar:

N.A.

Yayıncı:

Yildiz Technical University

Ana Başlıklar:

Biochemistry and Cell Biology (Other)

Dergi:

Sigma Journal of Engineering and Natural Sciences Vol.41 Issue 6, pp.1231-1244

Belge Tipi:

Makale

Yayın Tarihi:

12/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001311392

pISSN:

1304-7191

II-VI Semiconductors

Strontium Chalcogenides

Transition Pressure

Metallization Pressure

DFT

Sayı

Makale detayları

First principles study of structural and electronic properties of binary strontium chalcogenides under pressure

Yazarlar: N.A.

Yayıncı: Yildiz Technical University

Ana Başlıklar: Biochemistry and Cell Biology (Other)

Dergi: Sigma Journal of Engineering and Natural Sciences Vol.41 Issue 6, pp.1231-1244

Belge Tipi: Makale

Yayın Tarihi: 12/2023

Belge Dili: İngilizce

Document ID (Org No.): 2001311392

pISSN: 1304-7191

II-VI Semiconductors

Strontium Chalcogenides

Transition Pressure

Metallization Pressure

DFT

Sayı

Yazarlar:

N.A.

Yayıncı:

Yildiz Technical University

Ana Başlıklar:

Biochemistry and Cell Biology (Other)

Dergi:

Sigma Journal of Engineering and Natural Sciences Vol.41 Issue 6, pp.1231-1244

Belge Tipi:

Makale

Yayın Tarihi:

12/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001311392

pISSN:

1304-7191