30 citations · 193 across the 15 of their papers we have counts for
15 papers
2D-Double transition metal MXenes for spintronics applications: surface functionalization induced ferromagnetic half-metallic complexes
Kripa Dristi Dihingia, Swagata Saikia, N. Yedukondalu +2
MXenes are rapidly emerging two-dimensional (2D) materials with thickness, composition, and functionalization-dependent outstanding properties having applications in diverse fields…
Lattice Instability and Ultralow Lattice Thermal Conductivity of Layered PbIF
N. Yedukondalu, Aamir Shafique, S. C. Rakesh Roshan +5
Understanding the interplay between various design strategies (for instance, bonding heterogeneity and lone pair induced anharmonicity) to achieve ultralow lattice thermal conducti…
Lattice instability, anharmonicity and Raman spectra of BaO under high pressure: A first principles study
K. Lavanya, N. Yedukondalu, S. C. Rakesh Roshan +5
Alkaline-earth metal oxides, in particular MgO and CaO dominate Earths lower mantle, therefore, exploring high pressure behavior of this class of compounds is of significant geophy…
First principles investigation of high thermal conductivity in hexagonal boron phosphide
Rajmohan Muthaiah, Fatema Tarannum, N. Yedukondalu +1
Designing and searching for high lattice thermal conductivity materials in both bulk and nanoscale level is highly demanding for electronics cooling. Boron phosphide is a III-V com…
Superior effect of edge relative to basal plane functionalization of graphene in enhancing polymer-graphene nanocomposite thermal conductivity-A combined molecular dynamics and Greens functions study
Rajmohan Muthaiah, Fatema Tarannum, Swapneel Danayat +4
To achieve high thermal conductivity (k) of polymer graphene nanocomposites, it is critically important to achieve efficient thermal coupling between graphene and its surrounding p…
Anomalous Lattice Thermal Conductivity in Rocksalt IIA-VIA Compounds
S. C. Rakesh Roshan, N. Yedukondalu, Rajmohan Muthaiah +6
Materials with an intrinsic (ultra)low lattice thermal conductivity (k) are critically important for the development of efficient energy conversion devices. In the present work…
Origin of superconductivity and giant phonon softening in TlInTe under pressure
Sorb Yesudhas, N. Yedukondalu, Manoj K. Jana +12
Analogous to 2D layered transition metal dichalcogenides, the TlSe family of 1D chain materials with Zintl-type structure exhibits exotic phenomena under high-pressure. In the pres…
Ab-initio study of structural, vibrational and optical properties of solid oxidizers
N. Yedukondalu, G. Vaitheeswaran
We report the structural, elastic and vibrational properties of five ionic-molecular solid oxidizers MNO (M = Li, Na, K) and MClO (M = Na, K). By treating long range electr…
High pressure structural, elastic and vibrational properties of green energetic oxidizer ammonium dinitramide
N. Yedukondalu, Vikas D. Ghule, G. Vaitheeswaran
Ammonium DiNitramide (ADN) is one of the most promising green energetic oxidizers for future rocket propellant formulations. In the present work, we report a detailed theoretical s…
Structural, electronic and optical properties of well-known primary explosive: Mercury fulminate
N. Yedukondalu, G. Vaitheeswaran
Mercury Fulminate (MF) is one of the well-known primary explosives since 17th century and it has rendered invaluable service over many years. However, the correct molecular and cry…
Phase stability and lattice dynamics of ammonium azide under hydrostatic compression
N. Yedukondalu, G. Vaitheeswaran, P. Anees +1
We have investigated the effect of hydrostatic pressure and temperature on phase stability of hydro-nitrogen solids using dispersion corrected Density Functional Theory calculation…
Structural stability, vibrational and bonding properties of potassium 1,1-dinitroamino-5,5 bistetrazolate: An emerging green primary explosive
N. Yedukondalu, G. Vaitheeswaran
Potassium 1,1-dinitroamino-5,5 bistetrazolate (KDNABT) is a nitrogen rich (50.3 by weight, \ce{K2C2N12O4}) green primary explosive with high performance characterist…
Polymorphism and thermodynamic ground state of Silver fulminate studied from van der Waals density functional calculations
N. Yedukondalu, G. Vaitheeswaran
Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases namely orthorhombic (\emph{Cmcm}) and trigonal (\emph{R}) forms at ambient conditio…
Computational study of structural, electronic and optical properties of crystalline NHN
N. Yedukondalu, Vikas D. Ghule, G. Vaitheeswaran
A systematic computational study on the structural, electronic, bonding, and optical properties of orthorhombic ammonium azide (NHN) has been performed using planewave pseu…
Pressure induced structural phase transition in solid oxidizer KClO: A first-principles study
N. Yedukondalu, Vikas D. Ghule, G. Vaitheeswaran
High pressure behavior of potassium chlorate (KClO) has been investigated from 0-10 GPa by means of first principles density functional theory (DFT) calculations. The calculate…