Ab initio study including spin–orbit coupling of the electronic band structure and magnetic properties of h-HoMnO3
Sign Up to like & getrecommendations! Published in 2021 at "Indian Journal of Physics"
DOI: 10.1007/s12648-021-02129-7
Abstract: A theoretical investigation of the structural, electronic, magnetic, and magneto-elastic properties is provided for the non-perovskite HoMnO3 in low symmetry. This study has been carried out using density functional theory (DFT + U) with the inclusion of… read more here.
Keywords: gga; study; orbit coupling; spin orbit ... See more keywords
Study of the elastic properties and wave velocities of rocksalt Mg 1-x Fe x O: ab initio calculations
Sign Up to like & getrecommendations! Published in 2017 at "Chinese Journal of Physics"
DOI: 10.1016/j.cjph.2017.04.009
Abstract: Abstract The composition dependence of the elastic constants, bulk modulus, shear modulus, Young's modulus, and compression and shear wave velocities along the different directions for the rocksalt Mg1−xFexO material system has been investigated. The calculations… read more here.
Keywords: wave velocities; study elastic; gga; properties wave ... See more keywords
Ferromagnetic orderings in CoxCuyZn1−(x+y)O by GGA and GGA+U formalisms within density functional theory
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2016.09.045
Abstract: Abstract Based on density functional theory within GGA and GGA+U formalisms, first-principles spin-polarized calculations have been performed to study the ferromagnetic orderings in Co x Cu 0.042 Zn 1−( x +0.042) O ( x = 0… read more here.
Keywords: density functional; ferromagnetic orderings; gga gga; functional theory ... See more keywords
First-principles calculations of the structural and optoelectronic properties of BSb1−x Asx ternary alloys in zinc blende structure
Sign Up to like & getrecommendations! Published in 2017 at "Materials Chemistry and Physics"
DOI: 10.1016/j.matchemphys.2017.06.009
Abstract: Abstract In this work, we studied the structural and optoelectronics properties of BSb1−xAsx ternary alloys in zinc blende structure. BSb1−x Asx’s properties were calculated by employing the full-potential linearized augmented plane wave (FP-LAPW) formalism based… read more here.
Keywords: ternary alloys; alloys zinc; band; structure ... See more keywords
Evaluation of geranylgeranylacetone against cisplatin-induced ototoxicity by auditory brainstem response, heat shock proteins and oxidative levels in guinea pigs.
Sign Up to like & getrecommendations! Published in 2017 at "Neurotoxicology and teratology"
DOI: 10.1016/j.ntt.2017.03.004
Abstract: This study aims to assess whether geranylgeranylacetone (GGA) could reduce ototoxicity induced by cisplatin through upregulation of not only heat shock protein(HSP)-70, but also HSP-27 and HSP-40, and to study if GGA would reduce cisplatin-induced… read more here.
Keywords: cisplatin; group; ototoxicity; heat shock ... See more keywords
DFT calculations on the ternary MScP, quaternary MSc2P (M = Cu, Zn), and Cu and Zn doped in semiconducting scandium phosphide by GGA and GGA+U approach
Sign Up to like & getrecommendations! Published in 2021 at "Vacuum"
DOI: 10.1016/j.vacuum.2021.110328
Abstract: Abstract Based on density functional theory (DFT), we present the structural, electronic, magnetic and half-metallic properties of MxSc1-xP (M = Cu, Zn; x = 0.125, 0.25, 0.375) by using the full potential linearized augmented plane wave (FP-LAPW) method. ScP… read more here.
Keywords: mscp quaternary; gga; metallic properties; half metallic ... See more keywords
Consequences of Tuning Rare-Earth RE3+-Site and Exchange–Correlation Energy U on the Optoelectronic, Mechanical, and Thermoelectronic Properties of Cubic Manganite Perovskites REMnO3 for Spintronics and Optoelectronics Applications
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c01511
Abstract: Both rare-earth SmMnO3 and EuMnO3 compounds that belong to transition-metal-based manganite perovskites REMnO3 have been studied deeply in this paper. The structural, elastic, optoelectronic, magnetic, mechanical, and thermoelectronic properties of cubic SmMnO3 and EuMnO3 compounds… read more here.
Keywords: manganite perovskites; thermoelectronic properties; energy; rare earth ... See more keywords
Ground-State Gas-Phase Structures of Inorganic Molecules Predicted by Density Functional Theory Methods
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DOI: 10.1021/acsomega.7b01203
Abstract: We tested a battery of density functional theory (DFT) methods ranging from generalized gradient approximation (GGA) via meta-GGA to hybrid meta-GGA schemes as well as Møller–Plesset perturbation theory of the second order and a single… read more here.
Keywords: density functional; theory; inorganic molecules; spectroscopy ... See more keywords
Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc04711d
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Science"
DOI: 10.1039/c6sc04711d
Abstract: We have used ab initio molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at… read more here.
Keywords: meta gga; molecular dynamics; gga functionals; gga ... See more keywords
Transcriptome analysis of thymic tissues from Chinese Partridge Shank chickens with or without Newcastle disease virus LaSota vaccine injection via high-throughput RNA sequencing
Sign Up to like & getrecommendations! Published in 2022 at "Bioengineered"
DOI: 10.1080/21655979.2021.2008737
Abstract: ABSTRACT The LaSota strain of Newcastle disease virus (NDV) is a commonly used vaccine to control Newcastle disease. However, improper immunization is a common reason for vaccine failure. Hence, it is imperative to thoroughly explore… read more here.
Keywords: newcastle disease; gga mir; analysis; gga ... See more keywords
Structural, electronic, mechanical, optical and magnetic properties of RhNbZ (Z = Li, Si, As) Half-Heusler compounds: a first-principles study
Sign Up to like & getrecommendations! Published in 2025 at "Materials Research Express"
DOI: 10.1088/2053-1591/ada5b1
Abstract: Structural, mechanical, electronic, optical and magnetic properties of the cubic RhNbZ (Z = Li, Si, As) half-Heusler compounds is reported using density functional theory (DFT) as implemented in quantum espresso simulation package. Structurally, the compounds… read more here.
Keywords: half heusler; rhnbz half; heusler compounds; optical magnetic ... See more keywords