scholarly journals Structure, stability, and electronic properties of singly and doubly transition metal doped boron clusters B14M

2019 ◽  
Vol 128 (1B) ◽  
pp. 49
Author(s):  
My-phuong Pham-ho ◽  
My-Phuong Pham-Ho ◽  
Tam Minh Nguyen
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Binding Energies ◽  
Structure Stability ◽  
Density Of State ◽  
Boron Clusters ◽  
Double Ring ◽  
Equilibrium Structures ◽  
Energy Equilibrium ◽  
Metal Doped

<p>An examination of the first-row transition metal doped boron clusters, B<sub>14</sub>M (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) in the neutral state, is carried out using DFT quantum chemical calculations. The lowest-energy equilibrium structures of the clusters considered are identified at TPSSh/ 6-311+G(d) level. It is found that the structural patterns of doped species evolve from exohedrally capped quasi-planar structure B<sub>14</sub> to endohedrally doped double ring tubular when M goes from Sc to Cu. The B<sub>14</sub>Ti and B<sub>14</sub>Fe turn out to be remarkable species due to their enhanced thermodynamic stabilities with larger average binding energies. Their electronic properties can be understood in terms of the density of state (DOS).</p><p> </p>

Magnetism in 3d transition metal doped SnO

2016 ◽  
Vol 4 (38) ◽  
pp. 8947-8952 ◽  
Author(s):  
A. Albar ◽  
U. Schwingenschlögl
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Structural And Electronic Properties ◽  
Metal Doped

Using first principles calculations, we investigate the structural and electronic properties of 3d transition metal doped SnO.

Investigation of magnetic and electronic properties of transition metal doped Sc2CT2(T = O, OH or F) using a first principles study

2016 ◽  
Vol 18 (18) ◽  
pp. 12914-12919 ◽  
Author(s):  
Jianhui Yang ◽  
Xuepiao Luo ◽  
Shaozheng Zhang ◽  
Liang Chen
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
Spin Electronics ◽  
First Principles Study ◽  
Two Dimensional Materials ◽  
Metal Doped ◽  
Mn Doped

Cr- and Mn-doped Sc2CT2(T = OH, O, or F) systems are magnetic, which are promising two-dimensional materials in spin electronics applications.

The Structural Stabilities and Electronic Properties of Orthorhombic and Rhombohedral LaCrO3 — A First-Principles Study

2012 ◽  
Vol 622-623 ◽  
pp. 734-738
Author(s):  
Qing Gong Song ◽  
Ling Ling Song ◽  
Hui Zhao ◽  
Tong Wei ◽  
Jian Hai Kang
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Ceramic Materials ◽  
Binding Energies ◽  
Nano Materials ◽  
Functional Theory ◽  
Self Consistent Field ◽  
Wide Energy ◽  
Equilibrium Structures

The equilibrium structures of orthorhombic LaCrO3(O-LaCrO3) and rhombohedral LaCrO3(R-LaCrO3) crystals were investigated by using the plane-wave self consistent field (PWSCF) method based on density functional theory (DFT). The optimized lattice parameters for both phases are in accordance with experimental results reported in literature, confirming the reliability of LSDA+U scheme used in the calculations. We have quantificationally investigated the binding energies and electronic properties of these two types of LaCrO3crystals. The negative total energy and binding energies indicate the ground state property and the good structrual stability of O-LaCrO3crystal, which is important for the preparation of nano materials, the synthesis of ceramic materials made of doped O-LaCrO3crytals, as well as their applications in high technology fields, and predict the metastable property of R-LaCrO3crystal. Furthermore, the band structures show that O-LaCrO3is a direct semiconductor with wide energy gap, while R-LaCrO3is an indirect semiconductor with narrow energy gap. The interaction between Cr and O atoms in O-LaCrO3crystal possesses the character of covalent bonding.

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