Ab Initio Study of Optoelectronic and Magnetic Properties of Ternary Chromium Chalcogenides

Using first-principles calculations, we investigate the magnetic order in the ground state of several ternary chromium chalcogenide compounds. Electronic band structure calculations indicate that these compounds are either metallic or semiconductors with relatively low bandgap energies. The large optical absorption coefficients, predicted by our calculations, suggest that some of these compounds may be useful as light harvesters in solar cells or as infrared detectors.

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Ab Initio Electronic Structure Studies of CuO Multiferroics

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.488-489.129 ◽

2012 ◽

Vol 488-489 ◽

pp. 129-132 ◽

Cited By ~ 3

Author(s):

C. Kanagaraj ◽

Baskaran Natesan

Keyword(s):

First Principles ◽

Density Functional ◽

Electronic Band Structure ◽

Metallic State ◽

Magnetic Ground State ◽

Electronic Band ◽

Functional Theory ◽

High Tc ◽

Band Structure Calculations ◽

Structure Calculations

We have performed detailed structural, electronic and magnetic properties of high - TC multiferroic CuO using first principles density functional theory. The total energy results revealed that AFM is the most stable magnetic ground state of CuO. The DOS and electronic band structure calculations show that in the absence of on-site Coulomb interaction (U), AFM structure of CuO heads to a metallic state. However, upon incorporating U in the calculations, a band gap of 1.2 eV is recovered. Furthermore, the Born effective charges calculated on Cu does not show any anomalous character.This suggests that the polarization seen in CuO could be attributed to the spin induced AFM ordering effect.

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Physical Properties Investigations of Ternary-Layered Carbides M2PbC (M = Ti, Zr and Hf): First-Principles Calculations

Crystals ◽

10.3390/cryst11121445 ◽

2021 ◽

Vol 11 (12) ◽

pp. 1445

Author(s):

Tahani A. Alrebdi ◽

Mohammed Benali Kanoun ◽

Souraya Goumri-Said

Keyword(s):

Elastic Constants ◽

First Principles ◽

Mechanical Stability ◽

Electronic Band Structure ◽

Max Phase ◽

Mechanical And Thermal Properties ◽

First Principles Calculations ◽

Electronic Band ◽

Bonding Properties ◽

Structure Density

We investigated structure optimization, mechanical stability, electronic and bonding properties of the nanolaminate compounds Ti2PbC, Zr2PbC, and Hf2PbC using the first-principles calculations. These structures display nanolaminated edifices where MC layers are interleaved with Pb. The calculation of formation energies, elastic moduli and phonons reveal that all MAX phase systems are exothermic, and are intrinsically and dynamically stable at zero and under pressure. The mechanical and thermal properties are reported with fundamental insights. Results of bulk modulus and shear modulus show that the investigated compounds display a remarkable hardness. The elastic constants C11 and C33 rise more quickly with an increase in pressure than that of other elastic constants. Electronic and bonding properties are investigated through the calculation of electronic band structure, density of states, and charge densities.

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