175 citations · 1.8k across the 22 of their papers we have counts for
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Site dependency of the magnetism for Mn adsorption on MgO/Ag(001): a combined DFT and STM investigation
Shruba Gangopadhyay, Thaneshwor P. Kaloni, Udo Udo Schwingenschlögl +1
Theoretical and experimental investigation of the electronic and magnetic structure of transition metal atoms on an insulating interface with a metallic substrate at low temperatur…
Water splits to degrade two-dimensional group-IV monochalcogenides in nanoseconds
Salvador Barraza-Lopez, Thaneshwor P. Kaloni
The experimental exfoliation of layered group-IV monochalcogenides --semiconductors isostructural to black phosphorus-- using processes similar to those followed in the production…
Band gap modulation in polythiophene and polypyrrole-based systems
T. P. Kaloni, G. Schreckenbach, M. S. Freund
In this paper, the structural and electronic properties of polythiophene and polyprrrole-based systems have been investigated using first-principles calculations both in periodic a…
Materials properties of out-of-plane heterostructures of MoS-WSe and WS-MoSe
Bin Amin, Thaneshwor P. Kaloni, Georg Schreckenbach +1
Based on first-principles calculations, the materials properties (structural, electronic, vibrational, and optical properties) of out-of-plane heterostructures formed from the tran…
Current developments in silicene and germanene
T. P. Kaloni, G. Schreckenbach, M. S. Freund +1
Exploration of the unusual properties of the two-dimensional materials silicene and germanene is a very active research field in recent years. This article therefore reviews the la…
Electrically Engineered Band Gap in Two-Dimensional Ge, Sn, and Pb: A First-Principles and Tight-Binding Approach
Thaneshwor P. Kaloni, Mohsen Modarresi, Muhammad Tahir +3
First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric f…
The Structural and Electronic Properties of Pristine and Doped Polythiophene: Periodic Versus Molecular Calculations
T. P. Kaloni, G. Schreckenbach, M. S. Freund
Based on density functional theory calculations, the structural and electronic properties of polythiophene in periodic and oligomer forms have been investigated. In particular, the…
Stability of germanene under tensile strain
T. P. Kaloni, U. Schwingenschlögl
The stability of germanene under biaxial tensile strain and the accompanying modifications of the electronic properties are studied by density functional theory. The phonon spectru…