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Pnma metal hydride system LiBH: A superior topological semimetal with the coexistence of twofold and quadruple degenerate topological nodal lines
(Institute of Physics Publishing, 2020)
To date, a handful of topological semimetals (TMs) with multiple types of topological nodal line (TNL) states have been theoretically predicted in novel materials. However, their TNLs are often affected by many factors, ...
The spin effects on electronic, optical and mechanical properties of new ferromagnetic chalcopyrite: YMnS2
(Elsevier Ltd, 2022)
In this study, magnetic and electronic nature, optical behavior, and elasticity properties of YMnS2 compound have been investigated by using density functional theory (DFT). The compound belongs to the chalcopyrite family ...
Rich topological nodal line bulk states together with drum-head-like surface states in NaAlGe with anti-PbFCl type structure
(Elsevier B.V., 2020)
The band topology in condensed matter has attracted widespread attention in recent years. Due to the band inversion, topological nodal line semimetals (TNLSs) have band crossing points (BCPs) around the Fermi level, forming ...
Rich topological nodal line bulk states together with drum-head-like surface states in NaAlGe with anti-PbFCl type structure
(Elsevier B.V., 2020)
The band topology in condensed matter has attracted widespread attention in recent years. Due to the band inversion, topological nodal line semimetals (TNLSs) have band crossing points (BCPs) around the Fermi level, forming ...
Effect of Hydrogen Doping to MgTiH3 Perovskite Type Hydride to Enhance Hydrogen Storage Properties
(Institute of Electrical and Electronics Engineers Inc., 2019)
MgTiH3 perovskite type hydride has been investigated for the hydrogen doping effect using the first principles calculation with the Vienna Ab-initio Simulation Package. The hydrogen doping positions have been determined ...
An ab initio Study of Cr and Mn Doped MAX Phase TiMSiB
(Institute of Electrical and Electronics Engineers Inc., 2019)
MAX phases, which are widely studied experimentally and theoretically, have general formula of M(n1)AXn, where M is transition metals, A is A group element and X is C and N. In this study, the structural, mechanical and ...
Anisotropic mechanical properties of Tl4Ag18Te11 compound with low thermal conductivity
(Academic Press Inc., 2020)
The anisotropic mechanical properties of Tl4Ag18Te11 compound was investigated elaborately for the first time by using Density Functional Theory calculations with the Vienna Ab-initio Simulation Package in this work. ...
The investigation of electronic, anisotropic elastic and lattice dynamical properties of MAB phase nanolaminated ternary borides: M2AlB2 (M ¼ Mn, Fe and Co) under spin effects
(Elsevier Ltd, 2020)
In the present study, the structural, electronic, magnetic, anisotropic elastic and lattice dynamic properties of the ternary metal borides M2AlB2 (M=Mn, Fe and Co) known as MAB phases have been investigated by density ...
Topological nodal line phonons: Recent advances in materials realization
(AIP Publishing, 2022)
The topological phenomenon has been extensively studied in condensed matter physics and has attracted much attention in many different fields. Like electrons, phonons can also be studied using critical theorems and topology ...
Electronic and thermodynamic properties of lanthanum tetraboride on low-temperature experimental and ab-initio calculation data
(Elsevier Ltd, 2021)
The characteristics of the electronic and phonon subsystems of lanthanum tetraboride (LaB4) studied using first-principles calculations. The calculated lattice parameters, as well as the positions of atomic, are satisfactorily ...
