Search
Now showing items 1-9 of 9
A new quaternary semiconductor compound (Ba2Sb4GeS10): Ab initio study
(Taylor & Francis Ltd, 2017)
The newly synthesised Ba2Sb4GeS10 compound is notable because of the interesting features of the quaternary Sb-containing materials. The first principle method has been used to determine the physical properties of this ...
Optical and magnetic properties of some XMnSb and Co(2)YZ Compounds: ab initio calculations
(WILEY-V C H VERLAG GMBH, 2017)
In present work, our research is mainly focused on the electronic structures, optical, and magnetic properties of XMnSb (X = Ni, Cu, Pd), Co(2)YZ (Y = Ti; Z = Si, Ge, Sn), and Co(2)YZ (Y = Mn; Z = Al, Ga, Si) Heusler ...
The stabilities, electronic structures and elastic properties of Rb-As systems
(IOP PUBLISHING LTD, 2012)
The structural, electronic and elastic properties of Rb-As systems (RbAs in NaP, LiAs and AuCu structures, RbAs2 in the MgCu2 structure, Rb3As in Na3As, Cu3P and Li3Bi structures, and Rb5As4 in the A(5)B(4) structure) are ...
Structural and mechanical stability of rare-earth diborides
(IOP Publishing, 2013)
Structural and mechanical properties of several rare-earth diborides were systematically investigated by first principles calculations. Specifically, we studied XB2, where X = Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, and Lu in the ...
Ab-initio studies of some rare-earth borides: CeB2, PrB2, NdB2, and PmB2
(Carl Hanser Verlag, 2013)
The structural, mechanical and thermal properties of CeB2, PrB2, NdB2, and PmB2 compounds in hexagonal AlB2-type (P6/mmm) and ReB2-type structures (P6(3)/mmc) are investigated using density functional theory. The results ...
The structural, elastic and vibrational properties of the DyX (X = P, As) compounds
(IOP Publishing, 2011)
A detailed theoretical study of the structural, elastic and vibrational properties of DyX (X = P, As) compounds is presented in this paper by performing ab initio calculations based on density functional theory using the ...
Intrinsically low lattice thermal conductivity and thermoelectric performance of 2D Cu2Te
(Institute of Physics, 2024)
In this study, we employed density functional theory to investigate the structural, mechanical, dynamical, electronic, and thermal transport properties of 2D Cu2Te in the hexagonal P6/mm structure. Our results demonstrate ...
Electronic, elastic, thermodynamical, and dynamical properties of the rock-salt compounds LaAs and LaP
(IOP Publishing, 2007)
We have studied the structural, elastic, electronic, thermodynamical and vibrational properties of LaAs and LaP in the rock-salt (B1) structure by performing ab initio calculations within the local-density approximation ...
Physical properties of ternary thallium chalcogenes Tl2MQ3 (M = Zr, Hf; Q = S, Se, Te) via ab-initio calculations
(IOP Publishing, 2019)
We have reported a first principles study of structural, mechanical, electronic, and thermoelectric properties of the monoclinic ternary thallium chalcogenes T1(2)MQ(3) (M = Zr, Hf; Q = S, Se, Te). The electronic band ...
