Zobrazeno 1 - 10
of 385
pro vyhledávání: '"Naqib, S H"'
Double perovskite halides are promising materials for renewable energy production, meeting the criteria to address energy scarcity issues. As a result, studying these halides could be useful for optoelectronic and solar cell applications. In this stu
Externí odkaz:
http://arxiv.org/abs/2410.14156
First-principles investigation within the density functional theory is utilized to explore the physical properties of a superconducting topological semimetal Sn4Au under pressure within the range of 0-5 GPa. According to the computed elastic moduli,
Externí odkaz:
http://arxiv.org/abs/2408.07451
In this study, using the density functional theory, we have investigated the bulk physical properties like structural, electronic band structure, elastic properties, thermal properties, optical properties and bonding features of AlPO4 compound in the
Externí odkaz:
http://arxiv.org/abs/2407.18522
Publikováno v:
Adv. Theory Simul. 2024, 2400528
Rare-earth tritellurides (RTe3) are popular for their charge density wave (CDW) phase, magnetotransport properties and pressure induced superconducting state among other features. In this literature, Density functional theory has been exploited to st
Externí odkaz:
http://arxiv.org/abs/2404.14974
We investigated the structural, elastic, electronic, vibrational, optical, thermodynamic and a number of thermophysical properties of W2N3 in this study using DFT based formalisms. The mechanical and dynamical stabilities have been confirmed. The Pug
Externí odkaz:
http://arxiv.org/abs/2402.15342
We have investigated the structural, elastic, electronic, thermophysical, superconducting, and optical properties of ScYH6 under uniform hydrostatic pressures up to 25 GPa, using the density functional theory (DFT) formalism. Most of results reported
Externí odkaz:
http://arxiv.org/abs/2401.11121
In recent years, the investigation of novel materials for various technological applications has gained much importance in materials science research. Tri-molybdenum phosphide (Mo3P), a promising transition metal phosphide (TMP), has gathered signifi
Externí odkaz:
http://arxiv.org/abs/2312.06073
Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of cubic KB2H8 have been studied within the uniform pressure range of 0 -
Externí odkaz:
http://arxiv.org/abs/2311.06709
In this study, the effects of sulfur substitution on the structural, mechanical, electronic, optical, and thermodynamic properties of RbTaO3-xSx have been investigated using the WIEN2k code in the framework of density functional theory (DFT). The cub
Externí odkaz:
http://arxiv.org/abs/2310.01253
Here we report the structural, elastic, bonding, thermo-mechanical, optoelectronic and superconducting state properties of recently discovered XIr3 (X = La, Th) superconductors utilizing the density functional theory (DFT). The elastic, bonding, ther
Externí odkaz:
http://arxiv.org/abs/2309.16151