scholarly journals Half-metallic ferromagnetism and band gap reduction in Cu-doped zinc-blende BeO: first-principle study -=SUP=-*-=/SUP=-

2017 ◽  
Vol 59 (5) ◽  
pp. 835
Author(s):  
L. Kahal
Keyword(s):  
Band Gap ◽  
Density Functional ◽  
Ferromagnetic State ◽  
Partial Density ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Half Metallic ◽  
Zinc Blende ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

In this paper, we report ferromagnetism in copper doped zinc-blende BeO. Our first-principles calculations based on spin density functional theory predicts a total magnetic moment of 1 muB per copper when copper substitutes beryllium in BeO, where 0.58 muB is localized at Cu atom. The results obtained show that the ferromagnetic state is 34 meV lower than the antiferromagnetic state. Calculations indicate an appreciable band gap reduction in BeO. The analysis of the partial density of states reveals that ferromagnetism and reduction of BeO band gap are principally due to the strong p-d coupling of O and Cu. DOI: 10.21883/FTT.2017.05.44367.337

scholarly journals First principles calculations on theoretical band gap improvement of IIIA-VA zinc-blende semiconductor InAs

2020 ◽  
Vol 31 (12) ◽  
pp. 2050178
Author(s):  
Waqas Mahmood ◽  
Arfan Bukhtiar ◽  
Muhammad Haroon ◽  
Bing Dong
Keyword(s):  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Lattice Parameter ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Zinc Blende ◽  
Valence States ◽  
Direct Band ◽  
Experimental Findings

The structural, electronic, dielectric and vibrational properties of zinc-blende (ZB) InAs were studied within the framework of density functional theory (DFT) by employing local density approximation and norm-conserving pseudopotentials. The optimal lattice parameter, direct band gap, static dielectric constant, phonon frequencies and Born effective charges calculated by treating In-4d electrons as valence states are in satisfactory agreement with other reported theoretical and experimental findings. The calculated band gap is reasonably accurate and improved in comparison to other findings. This work will be useful for more computational studies related to semiconductor devices.

Half-Metallic Ferromagnetism in MgS by Doping with Sp-Element: A First-Principles Calculations

2013 ◽  
Vol 665 ◽  
pp. 22-28 ◽  
Author(s):  
Moovendran Yogeswari ◽  
Rajagopalan Umamaheswari ◽  
G. Kalpana
Keyword(s):  
First Principles ◽  
Partial Density ◽  
Full Potential ◽  
Local Spin Density Approximation ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Half Metallic ◽  
Exchange Correlation ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

The first-principles calculations using full potential linearized augmented plane wave method (FP-LAPW) was performed to determine the influence of dopants (N, P, As and Sb) on the electronic structure of MgS in the rock salt structure. In the present work both local spin density approximation (LSDA) and generalized gradient approximation (GGA) were used for exchange correlation potential functional. Among the group V elements N-doping alone induce half-metallic ferromagnetism in MgS host with a magnetic moment of 1.00 μB/f.u. Total energy calculations show that ferromagnetic state is more stable than non-magnetic state in all the compounds. The ground state properties such as equilibrium lattice constant, bulk modulus and bond length were calculated. The spin polarized electronic band structure, total and partial density of states calculations were carried out to study the origin of half-metallic ferromagnetism in these compounds. The difference between two exchange-correlation functions is also analyzed.

Half-metallic ferromagnetism in hypothetical wurtzite structure chromium chalcogenides

2004 ◽  
Vol 19 (9) ◽  
pp. 2738-2741 ◽  
Author(s):  
Ming Zhang ◽  
Ekkes Brück ◽  
Frank R. de Boer ◽  
Guodong Liu ◽  
Haining Hu ◽  
...  
Keyword(s):  
Density Functional ◽  
Wurtzite Structure ◽  
First Principle ◽  
Half Metallicity ◽  
Functional Theory ◽  
Half Metallic ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

The hypothetical wurtzite structure chromium chalcogenides were investigated through first-principle calculation within density-functional theory. All compounds are predicted to be true half-metallic ferromagnets with an integer Bohr magneton of 4 μB per unit. Their half-metallic gaps are 1.147, 0.885, and 0.247 eV at their equilibrium volumes for wurtzite-type CrM (M = S, Se, and Te), respectively. The half-metallicity can be maintained even when volumes are expanded by more than 20% for all compounds and compressed by more than 20%, 20%, and 5%, for CrS, CrSe, and CrTe, respectively.

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