Total energy, equation of state and bulk modulus of AlP, AlAs and AlSb semiconductors

Jivani, A. R.; Trivedi, H. J.; Gajjar, P. N.; Jani, A. R.

doi:10.1007/bf02704540

Cited by 25 publications

(27 citation statements)

References 18 publications

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“…For a covalent crystal with the diamond structure, if being based on the higher-order perturbation theory, the total energy per atom of the crystal [6][7][8][9][10] …”

Section: Total Energy Calculationsmentioning

confidence: 99%

“…(1), E i is energy contribution due to ion-ion interactions, usually known as the Madelung energy, E 0 is the energy of the homogeneous electron gas which is a sum of the kinetic energy, exchange energy and correlation energy, E 1 is the first-order energy of the valence electron due to the pseudopotential, E 2 is the band structure energy, and E cov is the covalent-correction term. The covalent term is approximately a sum of third and fourth-order perturbation energies, which is essential while we study electronic, elastic and vibrational properties of semiconducting materials [6][7][8][9][10].…”

Section: Is Given By E E Ementioning

confidence: 99%

“…In spite of this importance, only very little information about phase diagrams at and around the melting temperature are available for Si -Ge system. Ge Si − Previously, we have successfully employed our own proposed potential [6][7][8][9][10] to investigate a large number of physical properties of various semiconductor systems. We fruitfully reported the total energy, bulk modulus and heat of formation of Si -Ge system [9] using our potential and hence this prompted us to make these calculations of phase diagrams at various temperatures with using our proposed pseudopotential [6][7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

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Phase diagrams of Si1-xGex solid solution: a theoretical approach

Jivani¹

2012

Semicond. Phys. Quantum Electron. Optoelectron.

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Abstract. In this work, we have used the pseudo-alloy atom model and higher-order perturbation theory based on pseudopotential approach to investigate phase diagram at different temperatures for Si 1-x Ge x solid solution system where x is the arbitrary (atomic) concentration of the second constituting element. We have also investigated the phase diagram near the melting temperature as well as at low temperatures and compared with the available experimental results. Our calculated phase diagram near the melting point agrees well with the experimental data.

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“…For a covalent crystal with the diamond structure, if being based on the higher-order perturbation theory, the total energy per atom of the crystal [6][7][8][9][10] …”

Section: Total Energy Calculationsmentioning

confidence: 99%

Section: Is Given By E E Ementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Phase diagrams of Si1-xGex solid solution: a theoretical approach

Jivani¹

2012

Semicond. Phys. Quantum Electron. Optoelectron.

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“…Among semiconductors, the covalent semiconductors Si and Ge have been studied extensively both theoretically and experimentally [17,18]. Group IV semiconductors alloys like Si-Ge, have the immense potential for technological applications whose include the optoelectronic devices [19][20][21].…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigation of Electronic and Optical Properties of Si/SiGe Quantum Cascade Structures

Zellat¹,

Soudini²,

Cheikh³

2013

AMPC

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This paper reviews the basic properties of the SiGe alloy, presents some new results on its electronic and optical properties, and discusses the approach that has been followed to model quantum wells containing SiGe layers for applications in quantum cascade lasers. The shape of the confining potential, the subband energies and their eigen envelope wave functions are calculated by solving a one-dimensional Schrödinger equation. The calculations of optical parameters are used to optimize the Si/SiGe quantum cascade structures. Our results are found to be in good agreement with other calculations.

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“…AlP is a subject of extensive theoretical studies ranging from the semiempirical to the first principles methods [5] within the density functional theory (DFT) framework using both pseudopotential [2], and all-electron approaches. For the bulk phase of AlP, theoretical calculations based on the Hartree-Fock [6], and potential model [7] have obtained a very good description of its structural and electronic properties.…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure of AlP Under Pressure Using Semiempirical Method

Jappor¹,

Abdulsattar²,

Abdul-Lettif³

2010

Open Cond Matt Phy J

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Abstract:The effect of pressure on the structural and electronic parameters of zinc-blende aluminum phosphide crystal has been investigated using the large unit cell within the framework of complete neglect of differential overlap and the linear combination of atomic orbital approximation. Cohesive energy, indirect band gap, valence bandwidth, conduction bandwidth, bulk modulus, and valence charge distribution are all obtained. The calculations show a good agreement of lattice constant, cohesive energy, valence bandwidth, and bulk modulus with the experimental data. The calculated band gap is twice the experimental value. This high value of the band gap is expected in Hartree-Fock method. The effect of pressure on the aforementioned properties is investigated. It is found that the indirect band gap, valence bandwidth, bulk modulus and cohesive energy increase with increasing pressure, while the conduction bandwidth decreases. The maximum value of pressure is taken to be 9 GPa, because beyond this value, the phase of AlP transforms from zinc blende phase to nickel arsenic phase. 71.15. Ap, 71.15. Nc, 64.10.+h. PACS

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Total energy, equation of state and bulk modulus of AlP, AlAs and AlSb semiconductors

Cited by 25 publications

References 18 publications

Phase diagrams of Si1-xGex solid solution: a theoretical approach

Phase diagrams of Si1-xGex solid solution: a theoretical approach

Theoretical Investigation of Electronic and Optical Properties of Si/SiGe Quantum Cascade Structures

Electronic Structure of AlP Under Pressure Using Semiempirical Method

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