Ab initio study of the pressure dependence of mechanical and thermodynamic properties of GeB2O4 (B= Mg, Zn and Cd) spinel crystals
Ab initio full-potential (linearized) augmented plane-wave plus local orbitals (FP-(L) APW+
lo) calculations are performed to study the hydrostatic pressure dependence of the …
lo) calculations are performed to study the hydrostatic pressure dependence of the …
Investigation of X2CdS4 (X= Dy, Tm) spinels for energy harvesting and spintronic applications
The structural, electronic, magnetic, optical, and thermoelectric (TE) features of X 2 CdS 4
(X= Dy, Tm) spinels are investigated by using the full potential linearized augmented …
(X= Dy, Tm) spinels are investigated by using the full potential linearized augmented …
Synthesis and characterization of pure and cobalt doped magnesium oxide nanoparticles: Insight from experimental and theoretical investigation
Undoped and cobalt doped MgO nanoparticles (Mg 1-x Co x O, x= 0, 0.03, 0.06 and 0.12)
were prepared by co-precipitation method. The synthesized samples were characterized by …
were prepared by co-precipitation method. The synthesized samples were characterized by …
Analysis of the structural, electronic, elastic and thermodynamic properties of CuAl2X4 (X= O, S) spinel structure
The structural, electronic, elastic and thermodynamic properties of oxo-and thio-spinels have
been predicted based on the ultrasoft pseudo-potential scheme as implemented in the …
been predicted based on the ultrasoft pseudo-potential scheme as implemented in the …
Influence of titanium doping on the Raman spectra of nanocrystalline ZnAl2O4
V Mohaček-Grošev, M Vrankić, A Maksimović… - Journal of alloys and …, 2017 - Elsevier
The local structural changes within the normal spinel structure of a ZnAl 2 O 4 host caused
by the titanium incorporation as studied by the Raman spectroscopy and computationally …
by the titanium incorporation as studied by the Raman spectroscopy and computationally …
Half‐metallicity, magnetism, mechanical, thermal, and phonon properties of FeCrTe and FeCrSe half‐Heusler alloys under pressure
The half‐metallicity of Heusler alloys is quite sensitive to high pressure and disorder. To
understand this phenomenon better, we systematically studied the half‐metallic nature …
understand this phenomenon better, we systematically studied the half‐metallic nature …
Quantum mechanical modeling of Zn‐based spinel oxides: Assessing the structural, vibrational, and electronic properties
MC Oliveira, RAP Ribeiro, E Longo… - … Journal of Quantum …, 2020 - Wiley Online Library
The structural, electronic, and vibrational properties of two leading representatives of the Zn‐
based spinel oxides class, normal ZnX2O4 (X= Al, Ga, In) and inverse Zn2MO4 (M= Si, Ge …
based spinel oxides class, normal ZnX2O4 (X= Al, Ga, In) and inverse Zn2MO4 (M= Si, Ge …
Fabrication and characterizations of Cr3+‐doped ZnGa2O4 transparent ceramics with persistent luminescence
Q Liu, X Mao, X Li, P Chen, X Liu, Z Liu… - Journal of the …, 2021 - Wiley Online Library
5 at.% Cr: ZnGa2O4 precursor was synthesized by the co‐precipitation method with nitrates
as raw materials, using ammonium carbonate as the precipitant. Low‐agglomerated Cr …
as raw materials, using ammonium carbonate as the precipitant. Low‐agglomerated Cr …
Investigation of the Optoelectronic, γ‐Attenuation, and Thermodynamic Properties of Novel MnGa2P3H4NO14 for Energy Applications: A DFT Study
Transparent conducting oxides (TCOs) from the semiconductor family have garnered
considerable interest due to the growing popularity of optoelectronic and thermodynamical …
considerable interest due to the growing popularity of optoelectronic and thermodynamical …
Vibrational, elastic properties and sound velocities of zinc aluminate spinel
AK Kushwaha - Computational materials science, 2013 - Elsevier
Vibrational and elastic properties and sound velocities of zinc aluminate spinel ZnAl2O4 are
calculated using nine parameter rigid-ion model. We have calculated zone-centre phonon …
calculated using nine parameter rigid-ion model. We have calculated zone-centre phonon …