First-principles calculations of electronic and thermodynamic properties of cubic structures of NdTe

Mogulkoc Y., Ciftci Y., Colakoglu K.

JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS, cilt.16, sa.5-6, ss.529-535, 2014 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 16 Sayı: 5-6
  • Basım Tarihi: 2014
  • Dergi Adı: JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.529-535
  • Anahtar Kelimeler: Ab-initio, Electronic properties, Thermodynamic properties, Quasi-harmonic Debye model, VASP, Plane-wave pseudopotential, TOTAL-ENERGY CALCULATIONS, AB-INITIO, PHASE, TRANSITION, SOLIDS
  • Gazi Üniversitesi Adresli: Evet

Özet

The electronic and thermodynamic properties are investigated in cubic crystal structures (B1, B2 and B3) of NdTe with first principle studies. Understanding of measured physical properties of NdTe compound is mostly studied. It is also important that thermodynamic and electronic band structure calculations are necessary to figure out many properties of compound. We have also predicted sound velocities, melting points and Debye temperatures for cubic structures of NdTe compound. The thermodynamical properties of the considered structures are obtained through the quasi-harmonic Debye model. In order to gain further information, the pressure and temperature- dependent behaviour of the volume, bulk modulus, thermal expansion coefficient, heat capacity, entropy, Debye temperature and Gruneisen parameter are also evaluated over a pressure range of 0 - 20 GPa and a wide temperature range of 0-2000 K for cubic structures of NdTe compound. The obtained results are compared with the other reported values.