Electronic Structure of Square Planar Bis(benzene-1,2-dithiolato)metal Complexes [M(L)2]z(z= 2−, 1−, 0; M = Ni, Pd, Pt, Cu, Au):  An Experimental, Density Functional, and Correlated ab Initio Study

The Cr2AlC and V2AlC nanolayered ternary carbides are studied by performing APW-lo ab initio total energy calculations within the recent Wu-Cohen generalized gradient approximation GGA. Using full relaxation procedure of the volume and the atomic positions we obtained the structural parameters and electronic structure of the optimization hexagonal. Results were compared with the experimental ones. Interesting features are deduced. In fact, we have shown why these materials are conductors.

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Electronic Structure Of (AgSb)xPbn-2xTen

MRS Proceedings ◽

10.1557/proc-793-s8.27 ◽

2003 ◽

Vol 793 ◽

Author(s):

Daniel I Bilc ◽

S.D. Mahanti ◽

M.G. Kanatzidis

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Density Functional ◽

Full Potential ◽

Generalized Gradient ◽

Two Component System ◽

Functional Theory ◽

Covalent Interaction ◽

Salt Structure ◽

Linearized Augmented Plane Wave

ABSTRACTComplex quaternary chalcogenides (AgSb)xPbn-2xTen (0<x<n/2) are thought to be narrow band-gap semiconductors which are very good candidates for room and high temperature thermoelectric applications. These systems form in the rock-salt structure similar to the well known two component system PbTe (x=0). In these systems Ag and Sb occupy Pb sites randomly although there is some evidence of short-range order. To gain insights into the electronic structure of these compounds, we have performed electronic structure calculations in AgSbTe2 (x=n/2). These calculations were carried out within ab initio density functional theory (DFT) using full potential linearized augmented plane wave (LAPW) method. The generalized gradient approximation (GGA) was used to treat the exchange and correlation potential. Spinorbit interaction (SOI) was incorporated using a second variational procedure. Since it is difficult to treat disorder in ab initio calculations, we have used several ordered structures for AgSbTe2. All these structures show semimetallic behavior with a pseudogap near the Fermi energy. Te and Sb p orbitals, which are close in energy, hybridize rather strongly indicating a covalent interaction between Te and Sb atoms.

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Electronic structure of the ferroelectric-layered perovskite bismuth titanate by ab initio calculation within density functional theory

Chemical Physics Letters ◽

10.1016/j.cplett.2004.09.143 ◽

2004 ◽

Vol 399 (1-3) ◽

pp. 89-93 ◽

Cited By ~ 15

Author(s):

Meng-Qiu Cai ◽

Zhen Yin ◽

Ming-Sheng Zhang ◽

Yi-Zhi Li

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Ab Initio ◽

Ab Initio Calculation ◽

Density Functional ◽

Bismuth Titanate ◽

Layered Perovskite ◽

Functional Theory

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CO2 reduction catalysis by tunable square-planar transition-metal complexes: a theoretical investigation using nitrogen-substituted carbon nanotube models

Physical Chemistry Chemical Physics ◽

10.1039/c7cp06024f ◽

2017 ◽

Vol 19 (43) ◽

pp. 29068-29076 ◽

Cited By ~ 4

Author(s):

Yu-Te Chan ◽

Ming-Kang Tsai

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Co2 Reduction ◽

Functional Theory ◽

Square Planar ◽

Planar Transition

The CO2 reduction capabilities of transition-metal-chelated nitrogen-substituted carbon nanotube models (TM-4N2v-CNT, TM = Fe, Ru, Os, Co, Rh, Ir, Ni, Pt or Cu) are characterized by density functional theory.

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