First-principles calculations to investigate electronic structure and transport properties of CrC monolayers: A new horizon for spintronic application

Lead Free Two-Dimensional Mixed Tin and Germanium Halide Perovskites for Photovoltaic Applications

(2021) Moumita Kar et al.   Journal of Physical Chemistry C

First-principles predictions of the structural, electronic, optical and elastic properties of the zintl-phases AE3GaAs3 (AE = Sr, Ba)

(2021) A. Khireddine et al.   SOLID STATE SCIENCES

Bipolar Doping by Intrinsic Defects and Magnetic Phase Instability in Monolayer CrI3

(2020) Rui Wang et al.   CHEMISTRY OF MATERIALS

Effect of Chiral Molecules on the Electron’s Spin Wavefunction at Interfaces

(2020) Supriya Ghosh et al.   Journal of Physical Chemistry Letters

Nodal Line Spin-Gapless Semimetals and High-Quality Candidate Materials

(2020) Run-Wu Zhang et al.   PHYSICAL REVIEW LETTERS

Chiral Molecules and the Spin Selectivity Effect

(2020) R. Naaman et al.   Journal of Physical Chemistry Letters

Subterahertz spin pumping from an insulating antiferromagnet

(2020) Priyanka Vaidya et al.   SCIENCE

LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory

(2020) Ryky Nelson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electronic and thermoelectric properties of the layered Zintl phase CaIn2P2: first-principles calculations

(2020) N. Guechi et al.   PHILOSOPHICAL MAGAZINE

Elastic, electronic, optical and thermodynamic properties of Ba3Ca2Si2N6 semiconductor: First-principles predictions

(2020) S. Hadji et al.   PHYSICA B-CONDENSED MATTER

Tunable Electronic Structure of Two-Dimensional MoX2 (X = S, Se)/SnS2 van der Waals Heterostructures

(2020) Moumita Kar et al.   Journal of Physical Chemistry C

Surface Engineered MXenes: Electric Field Control of Magnetism and Enhanced Magnetic Anisotropy

(2019) Nathan C. Frey et al.   ACS Nano

Ferromagnetic van der Waals Crystal VI3

(2019) Shangjie Tian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Pathways for Improving the Photovoltaic Efficiency of Porphyrin and Phosphorene Antidot Lattice Nanocomposites: An Insight from a Theoretical Study

(2019) Moumita Kar et al.   Journal of Physical Chemistry C

Role of Chalcogens in the Exciton Relaxation Dynamics of Chalcogenol-Functionalized CdSe QD: A Time-Domain Atomistic Simulation

(2019) Md Habib et al.   CHEMISTRY OF MATERIALS

First‐Principles Calculations to Investigate the Refractive Index and Optical Dielectric Constant of Na 3 Sb X 4 ( X  = S, Se) Ternary Chalcogenides

(2019) Y. Al‐Douri et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Edge-Modified Phosphorene Antidot Nanoflakes and Their van der Waals Heterojunctions for Solar Cell Applications

(2019) Moumita Kar et al.   Journal of Physical Chemistry C

Engineering Magnetic Phases in Two-Dimensional Non-van der Waals Transition-Metal Oxides

(2019) Arkamita Bandyopadhyay et al.   NANO LETTERS

Bis(iminothiolato)-Based One-Dimensional Metal–Organic Framework: Robust Bipolar Magnetic Semiconductor with Reversal of Spin Polarization

(2019) Chandrima Chakravarty et al.   Journal of Physical Chemistry C

Spin-dependent charge transport through 2D chiral hybrid lead-iodide perovskites

(2019) Haipeng Lu et al.   Science Advances

Tuning Noncollinear Spin Structure and Anisotropy in Ferromagnetic Nitride MXenes

(2018) Nathan C. Frey et al.   ACS Nano

Epitaxial contact Andreev reflection spectroscopy of NbN/Co2FeSi layered devices

(2018) Iduru Shigeta et al.   APPLIED PHYSICS LETTERS

Electronic, optical and thermoelectric investigations of Zintl phase AE 3 AlAs 3 (AE = Sr, Ba): First-principles calculations

(2018) A. Bekhti-Siad et al.   CHINESE JOURNAL OF PHYSICS

Structural, electronic, optical and thermodynamic investigations of NaXF 3 (X = Ca and Sr): First-principles calculations

(2018) M.H. Benkabou et al.   CHINESE JOURNAL OF PHYSICS

Electronic and thermoelectric properties of the layered BaFAg Ch ( Ch  = S, Se and Te): First-principles study

(2018) K. Boudiaf et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Structural, magnetic, electronic and mechanical properties of full-Heusler alloys Co 2 YAl (Y = Fe, Ti): First principles calculations with different exchange-correlation potentials

(2018) Belkharroubi Fadila et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Two-Dimensional Lattices of VN: Emergence of Ferromagnetism and Half-Metallicity on Nanoscale

(2018) Artem V. Kuklin et al.   Journal of Physical Chemistry Letters

The computational 2D materials database: High-throughput modeling and discovery of atomically thin crystals

(2018) Sten Haastrup et al.   2D Materials

Bond dissociation energies of TiC, ZrC, HfC, ThC, NbC, and TaC

(2018) Andrew Sevy et al.   JOURNAL OF CHEMICAL PHYSICS

Two-Dimensional Stable Transition Metal Carbides MnC and NbC with Prediction and novel Functionalizations

(2018) Bingwen Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Is the Metallic Phosphorus Carbide (β0-PC) Monolayer Stable? An Answer from a Theoretical Perspective

(2017) Biplab Rajbanshi et al.   Journal of Physical Chemistry Letters

First-principles Calculations of Structural, Magnetic Electronic and Optical Properties of Rare-earth Metals TbX (X=N, O, S, Se)

(2017) Leila Hasni et al.   Journal of Superconductivity and Novel Magnetism

First-Principle Calculations of Structural, Elastic, and Electronic Properties of Intermetallic Rare Earth R2Ni2Pb (R = Ho, Lu, and Sm) Compounds

(2017) Y. Benkaddour et al.   Journal of Superconductivity and Novel Magnetism

Two-dimensional hexagonal CrN with promising magnetic and optical properties: A theoretical prediction

(2017) Artem V. Kuklin et al.   Nanoscale

Computational search for two-dimensional intrinsic half-metals in transition-metal dinitrides

(2017) Junyan Liu et al.   Journal of Materials Chemistry C

Deterministic Control of Magnetization Dynamics in Reconfigurable Nanomagnetic Networks for Logic Applications

(2016) Arabinda Haldar et al.   ACS Nano

Proximity-Induced Spin Polarization of Graphene in Contact with Half-Metallic Manganite

(2016) Seiji Sakai et al.   ACS Nano

Electronic and optical properties of 2D graphene-like ZnS: DFT calculations

(2016) Hamed Lashgari et al.   APPLIED SURFACE SCIENCE

Energetic and electronic structure of penta-graphene nanoribbons

(2016) Biplab Rajbanshi et al.   CARBON

First principle study of mechanical stability and thermodynamic properties of anti-fluorite Li 2 O and Rb 2 O under pressure and temperature effect

(2016) Kada Bidai et al.   CHINESE JOURNAL OF PHYSICS

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structural, elastic, thermodynamic and electronic properties of LuX (X = N, Bi and Sb) compounds: first principles calculations

(2016) Mohammed Ameri et al.   PHASE TRANSITIONS

Computing the band structure and energy gap of penta-graphene by using DFT and G0W0 approximations

(2016) H. Einollahzadeh et al.   SOLID STATE COMMUNICATIONS

Coupling of Crystal Structure and Magnetism in the Layered, Ferromagnetic Insulator CrI3

(2015) Michael A. McGuire et al.   CHEMISTRY OF MATERIALS

Two-Dimensional Rectangular and Honeycomb Lattices of NbN: Emergence of Piezoelectric and Photocatalytic Properties at Nanoscale

(2015) Shashwat Anand et al.   NANO LETTERS

A new two-dimensional metal–organic framework with high spin-filtering efficiency

(2015) Bikash Mandal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility

(2014) Han Liu et al.   ACS Nano

The Stability, Electronic Structure, and Optical Property of TiO2 Polymorphs

(2014) Tong Zhu et al.   Journal of Physical Chemistry C

Phosphorene as a Superior Gas Sensor: Selective Adsorption and Distinct I–V Response

(2014) Liangzhi Kou et al.   Journal of Physical Chemistry Letters

Atomistic spin model simulations of magnetic nanomaterials

(2014) R F L Evans et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Structural, elastic, electronic and thermodynamic properties of uranium filled skutterudites UFe4P12: First principle method

(2014) Mohammed Ameri et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Tunable Transport Gap in Phosphorene

(2014) Saptarshi Das et al.   NANO LETTERS

Spin Pumping and Spin-Transfer Torques in Antiferromagnets

(2014) Ran Cheng et al.   PHYSICAL REVIEW LETTERS

Electronic and optical properties of 2D graphene-like compounds titanium carbides and nitrides: DFT calculations

(2014) H. Lashgari et al.   SOLID STATE COMMUNICATIONS

Unusual Metallic Microporous Boron Nitride Networks

(2013) Jun Dai et al.   Journal of Physical Chemistry Letters

Phase diagram and electronic indication of high-temperature superconductivity at 65 K in single-layer FeSe films

(2013) Shaolong He et al.   NATURE MATERIALS

Theoretical prediction of a new two-dimensional carbon allotrope and NDR behaviour of its one-dimensional derivatives

(2013) Bikash Mandal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic structures of single-layer boron pnictides

(2012) Houlong L. Zhuang et al.   APPLIED PHYSICS LETTERS

Doped GNR p–n Junction as High Performance NDR and Rectifying Device

(2012) Anup Pramanik et al.   Journal of Physical Chemistry C

Functionalized Graphene for High-Performance Two-Dimensional Spintronics Devices

(2011) Linze Li et al.   ACS Nano

The electronic, mechanical properties and theoretical hardness of chromium carbides by first-principles calculations

(2011) Yefei Li et al.   JOURNAL OF ALLOYS AND COMPOUNDS

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Synthesis of Monolayer Hexagonal Boron Nitride on Cu Foil Using Chemical Vapor Deposition

(2011) Ki Kang Kim et al.   NANO LETTERS

Electronic Structure Engineering via On-Plane Chemical Functionalization: A Comparison Study on Two-Dimensional Polysilane and Graphane

(2009) Ning Lu et al.   Journal of Physical Chemistry C

First-principles study of zinc oxide honeycomb structures

(2009) M. Topsakal et al.   PHYSICAL REVIEW B

Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium

(2009) S. Cahangirov et al.   PHYSICAL REVIEW LETTERS

First-principles study of structural, elastic, and electronic properties of chromium carbides

(2008) Chao Jiang   APPLIED PHYSICS LETTERS