M. I. Naher, S. H. Naqib
In recent days, study of topological Weyl semimetals have become an active branch of physics and materials science because they led to realization of the Weyl fermions and exhibited protected Fermi arc surface states. Therefore, topological Weyl semimetals TaX (X = P, As) are important electronic sy...
M. I. Naher, S. H. Naqib
The topological Weyl semimetal CaSn3, belonging to the AuCu3 type cubic structure, is an important electronic system to investigate both from the point of view of fundamental physics and prospective applications. In this work, we have studied the structural, elastic, mechanical, electronic, bonding,...
M. A. Ali, M.A. Hadi, M. M. Hossain, S. H. Naqib et al.
Using first‐principles calculations, the structural, elastic, and electronic properties of MoAlB have been investigated. The optimized lattice constants exhibit fair agreement with the experimental results. The computed elastic constants satisfy the mechanical stability conditions for MoAlB. The Mo‐...
M.A. Hadi, M. Roknuzzaman, A. Chroneos, S. H. Naqib et al.
M. A. Ali, M.M. Hossain, M. M. Uddin, Md.A. Hossain et al.
In this article, a detailed study of the recently synthesized MAX phase borides M2SB (M = Zr, Hf and Nb) has been performed via first principles technique. Investigation of mechanical properties, elastic anisotropy, optical properties, dynamical stability and thermal properties are considered for th...
M.A. Hadi, Nikolaos Kelaidis, S. H. Naqib, A. Chroneos et al.
In this work we examine, via density functional theory (DFT), material properties of the recently synthesized Lu-based MAX phase Lu2SnC and facilitate comparison with the Sn-containing MAX phases M2SnC (where M = Ti, Zr, Hf and Nb). Structural, elastic, mechanical, thermal and vibrational properties...
M. Roknuzzaman, M.A. Hadi, Md Jaynul Abden, M. T. Nasir et al.
M. A. Ali, M. M. Hossain, A.K.M.A. Islam, S. H. Naqib
We have carried out a first-principles investigation of mechanical, electronic, thermodynamic and optical properties of the recently predicted thermodynamically stable MAX phase boride Hf3PB4 for the first time. The calculated lattice constants of the optimized cell volume are consistent with those ...
M. A. Ali, M. M. Hossain, Md.A. Hossain, M. T. Nasir et al.
The effects of M atomic species mixing on the structural, elastic, electronic, and thermodynamic properties of newly synthesized MAX phase (Zr1-xTix)2AlC (0 ≤ x ≤ 1) solid solutions have been studied for the first time by means of density functional theory (DFT) based first principles calculations. ...
F. Zerarga, D. Allali, A. Bouhemadou, R. Khenata et al.
M. A. Ali, S. H. Naqib
AlC have been calculated for different Mo contents. Our calculated values are compared with reported values, where available.
M. A. Ali, M. M. Hossain, M. M. Uddin, A.K.M.A. Islam et al.
212 MAX phase borides are new additions to the MAX phase family with enhanced thermo-mechanical properties. In this article, first-principles calculations have been carried out to explore the mechanical properties, Vickers hardness, elastic anisotropy, thermal properties, and optical properties of p...
F. Parvin, S. H. Naqib
BaPd2As2, belonging to the 122 pnictide group, is an iron-free layered transition metal arsenide which exhibits superconductivity at low temperature when realized in the ThCr2Si2 type structure (I4/mmm). We have performed density functional theory (DFT) based calculations to investigate the structur...
M.A. Hadi, S. H. Naqib, Stavros‐Richard G. Christopoulos, A. Chroneos et al.
In the present study, we employed density functional theory calculations to investigate the mechanical behavior, bonding nature and defect processes of the new ordered MAX phase Mo 2 ScAlC 2 . The mechanical stability of the compound is verified with its single crystal elastic constants. The new pha...
F. Parvin, S. H. Naqib
NaSn2P2 is a recently discovered superconducting system belonging to a particular class of materials with van der Waals (vdW) structure. There is enormous interest in vdW compounds because of their intriguing electrical, optical, chemical, thermal, and superconducting state properties. We have studi...