Calculated spin-dependent partial densities of states for Cd0.9375TM0.0625S (TM = Cr, V, Mn, Cu, and Sc)

Calculated spin-dependent partial densities of states for Cd0.9375TM0.0625S (TM = Cr, V, Mn, Cu, and Sc)

Source publication
Article
Full-text available
Our aim in this paper is to study the influence of doping with transition metals (TM) on the physical properties of CdS. Thus, the structure stability, half-metallic ferromagnetic, and electronic properties of Cr-, V-, Mn-, Cu-, and Sc-doped CdS, at x = 0.0625 concentration have been investigated using first principle calculations based on the dens...

Similar publications

Article
Full-text available
Doping of foreign atoms may substantially alter the properties of the host materials, in particular low-dimension materials, leading to many potential functional applications. Here, we perform density functional theory calculations of two-dimensional InSe materials with substitutional doping of lanthanide atoms (Ce, Nd, Eu, Tm) and investigate syst...
Article
Full-text available
The electronic structure and magnetic properties of 3d transition metal (Cr, Co)-codoped 4H–SiC were studied by density functional theory within GGA methods. The results show that all doped magnetic atoms have high magnetic properties in both Cr-doped and Co-doped 4H–SiC, resulting in the net magnetic moments of 3.03, 3.02 μ B for Si 35 CrC 36 and...
Article
Full-text available
MnSb2Te4 has the same crystal structure as MnBi2Te4. Whether it is an intrinsic antiferromagnetic TI, quantum anomalous Hall insulator or axion insulator like MnBi2Te4 [CHIN. PHYS. LETT. 36, (2019) 076801] has not been reported yet. The electronic structure and magnetism of MnSb2Te4 have been studied using first-principles calculations. The results...
Article
Full-text available
The theoretical finding of a large group of intrinsic off‐stoichiometry quaternary Heusler‐like semiconductors with mixing and tunable occupation of 4c‐4d atomic sites, such as FexCoyTiSb with non‐integer x + y > 1 are reported. Those semiconductors are never reported before, and they radically break the well‐recognized 18‐ (or 24‐) valence electro...
Article
Full-text available
Two-dimensional (2D) ferromagnetic (FM) semiconductors have attracted increasing interest for advanced spintronics. Here, we report that the monolayer perovskite Rb 2 CuCl 4 (RCC) exhibits an intrinsic 2D FM semiconductor feature, emergent Jahn-Teller (JT) effect, and related orbital order (OO) with the diversity and tunability of physical behavior...

Citations

Article
In the present work, first-principles calculations are carried out to investigate the impact of strontium (Sr) replacement by iron (Fe) atoms on the structural, mechanical, electronic, and magnetic properties of rock-salt Sr1-xFexS (0.125≤x≤0.75) compounds. Our calculation results show that the non-magnetic semiconductor-to-ferromagnetic half-metal-to magnetic metal transition and the indirect-to-direct-to-indirect bandgap transition can be realized by altering the Fe concentration. Further analysis indicates that this alteration affects the half-metallic bandgaps, magnetic moments, and exchange constants. The induced ferromagnetism and half-metallicity are attributed to the p-d hybridization between 3d-Fe and 3p-S states. A mechanical study is performed, and it is found that all the titled compounds are mechanically stable. Meanwhile, the high ratio of bulk modulus to shear modulus (B/G) suggests that they are ductile. Finally, an evaluation of the Debye temperature and melting point reveals the potential for the examined compounds to be used in thermal applications.
Article
Full-text available
CdS and Cd0.95Mn0.05S were synthesized using a thermolysis procedure in the air and underflow of nitrogen. Rietveld analysis for X-ray diffraction data revealed that all samples have two phases (hexagonal wurtzite and cubic zinc blende). The effect of Mn doping and the preparation conditions on the phase percentages, the crystallite size, lattice parameters and vibrational bands were investigated in detail. The optical band gap of CdS reduced when formed in N2 compared with sample formed in air. Upon doping with Mn, the optical band gap of samples (in air or nitrogen) exhibited a redshift. Density function theory calculation (DFT) revealed a semiconductor feature with a direct band gap for all samples except Mn-doped CdS with cadmium deficiency; it has a half metallic nature. DFT calculations manifested that for the Mn-doped samples, the optical conductivity was enhanced in the visible range considering sulfur deficiency, while considering Cd deficiency the sample has an optical conductivity response only in the IR region. The calculations were performed to examine the influence of Mn doping on the structure, optical, magnetic and electronic characteristics of CdS (stoichiometric and non- stoichiometric).