Browsing by Keywords "Ab initio calculations"
Now showing items 1-12 of 12
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Band Structure and Optical Properties of Kesterite Type Compounds: First principle calculations
(Institute of Physics Publishing, 2017)In present work, our research is mainly focused on the electronic structures, optical and magnetic properties of Cu2FeSnZ4 (Z = S, Se) compounds by using ab initio calculations within the generalized gradient approximation ... -
First principles prediction of the elastic, electronic, and optical properties of Sb 2S 3 and Sb 2Se 3 compounds
(2012)We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb 2S 3 and Sb 2Se 3 compounds using the density functional theory within the local density approximation. ... -
First Principles Study of Barium Chalcogenides
(2008)In this study, ab initio calculation results of the vibrational properties and elastic parameters as well as characteristic Debye temperature and Poisson's ratios of two barium chalcogenides, BaSe and BaS, which crystallize ... -
First-principles calculations of Pd-terminated symmetrical armchair graphene nanoribbons
(Elsevier, 2013)The effects of Palladium (Pd) termination on the electronic properties of armchair graphene nanoribbons (AGNRs) were calculated by using ab initio calculations. After a geometric optimization process, the electronic band ... -
Janus two-dimensional transition metal dichalcogenide oxides: first-principles investigation of WXO monolayers with X=S, Se, and Te
(American Physical Society, 2021-05-26)Structural symmetry breaking in two-dimensional materials can lead to superior physical properties and introduce an additional degree of piezoelectricity. In the present paper, we propose three structural phases (1H,1T, ... -
Koopmans' springs to life
(American Institute of Physics, 2009)The meaning of orbital energies (OOEs) in Kohn-Sham (KS) density functional theory (DFT) is subject to a longstanding controversy. In local, semilocal, and hybrid density functionals (DFs) a Koopmans' approach, where OOEs ... -
On the structural and electronic properties of Ir-silicide nanowires on Si(001) surface
(American Institute of Physics Inc., 2016)Iridium (Ir) modified Silicon (Si) (001) surface is studied with Scanning Tunneling Microscopy/Spectroscopy (STM/STS) and Density Functional Theory (DFT). A model for Ir-silicide nanowires based on STM images and ab-initio ... -
Optical properties and electronic band structure of topological insulators (on A5 2B6 3 compound based)
(Taylor & Francis, 2013-09-20)We have performed a first principles study of structural, electronic, and optical properties of rhombohedral Sb2Te3 and Bi 2Te3 compounds using the density functional theory within the local density approximation. The ... -
Optical properties and electronic band structure of topological insulators on A2 5B36 compound based
(IEEE, 2012)We have performed a first principles study of structural, electronic, and optical properties of rhombohedral Sb 2Te 3 and Bi 2Te 3 compounds using the density functional theory within the local density approximation. The ... -
Simultaneous measurement of multiple independent atomic-scale interactions using scanning probe microscopy: data interpretation and the effect of cross-talk
(American Chemical Society, 2015)In high-resolution scanning probe microscopy, it is becoming increasingly common to simultaneously record multiple channels representing different tip-sample interactions to collect complementary information about the ... -
Structural, elastic, and electronic properties of topological insulators: Sb2Te3 and Bi2Te3
(IEEE, 2013)We have performed a first principles study of structural, elastic, and electronic properties of rhombohedral Sb2Te3 and Bi 2Te3 compounds using the density functional theory within the local density approximation. The ... -
Topological Insulators: Electronic Band Structure and Spectroscopy
(Institute of Physics Publishing, 2017)In this study, we present the results of our ab initio calculation of the elastic constants, density of states, charge density, and Born effective charge tensors for ferroelectric (rhombohedral) and paraelectric phases ...
