Vibrational and dielectric properties of the bulk transition metal dichalcogenides

The PseudoDojo : Training and grading a 85 element optimized norm-conserving pseudopotential table

(2018) M.J. van Setten et al.   COMPUTER PHYSICS COMMUNICATIONS

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

(2018) Nicolas Mounet et al.   Nature Nanotechnology

First principles analysis of the CDW instability of single-layer 1T-TiSe2 and its evolution with charge carrier density

(2018) Bogdan Guster et al.   2D Materials

Evaluation of van der Waals density functionals for layered materials

(2018) Sherif Abdulkader Tawfik et al.   PHYSICAL REVIEW MATERIALS

Origin of Superconductivity and Latent Charge Density Wave in NbS2

(2017) Christoph Heil et al.   PHYSICAL REVIEW LETTERS

Emergence of charge density waves and a pseudogap in single-layer TiTe2

(2017) P. Chen et al.   Nature Communications

High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory

(2017) Kamal Choudhary et al.   Scientific Reports

Electronic bandstructure and van der Waals coupling of ReSe2 revealed by high-resolution angle-resolved photoemission spectroscopy

(2017) Lewis S. Hart et al.   Scientific Reports

Exciton binding energy in bulk MoS2: A reassessment

(2016) Nihit Saigal et al.   APPLIED PHYSICS LETTERS

Elastic properties of suspended multilayer WSe2

(2016) Rui Zhang et al.   APPLIED PHYSICS LETTERS

Recent developments in the ABINIT software package

(2016) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Dimensionality-driven phonon softening and incipient charge density wave instability in TiS2

(2016) Kapildeb Dolui et al.   EPL

Lattice Dynamics of the Rhenium and Technetium Dichalcogenides

(2016) Daniel Wolverson et al.   Nanoscale Research Letters

Lattice Dynamics of the Rhenium and Technetium Dichalcogenides

(2016) Daniel Wolverson et al.   Nanoscale Research Letters

Raman Spectra of ZrS2 and ZrSe2 from Bulk to Atomically Thin Layers

(2016) Samuel Mañas-Valero et al.   Applied Sciences-Basel

Van der Waals heterostructures and devices

(2016) Yuan Liu et al.   Nature Reviews Materials

Recent Advances in Two-Dimensional Materials beyond Graphene

(2015) Ganesh R. Bhimanapati et al.   ACS Nano

Thermally Driven (Mo, W)-(S2, Se2) Phonon and Photon Energy Relaxation Dynamics

(2015) Yonghui Liu et al.   Journal of Physical Chemistry C

Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides

(2015) Filip A. Rasmussen et al.   Journal of Physical Chemistry C

Observation of Excitonic Rydberg States in Monolayer MoS2 and WS2 by Photoluminescence Excitation Spectroscopy

(2015) Heather M. Hill et al.   NANO LETTERS

Unified Description of the Optical Phonon Modes in N-Layer MoTe2

(2015) Guillaume Froehlicher et al.   NANO LETTERS

Indirect-to-Direct Band Gap Crossover in Few-Layer MoTe2

(2015) Ignacio Gutiérrez Lezama et al.   NANO LETTERS

Interlayer interactions in anisotropic atomically thin rhenium diselenide

(2015) Huan Zhao et al.   Nano Research

Electronic structures of in-plane two-dimensional transition-metal dichalcogenide heterostructures

(2015) Wei Wei et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initiocomputation of the transition temperature of the charge density wave transition inTiSe2

(2015) Dinh Loc Duong et al.   PHYSICAL REVIEW B

Binding energies of exciton complexes in transition metal dichalcogenide monolayers and effect of dielectric environment

(2015) Ilkka Kylänpää et al.   PHYSICAL REVIEW B

Classification of charge density waves based on their nature

(2015) Xuetao Zhu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Recent development in 2D materials beyond graphene

(2015) Ankur Gupta et al.   PROGRESS IN MATERIALS SCIENCE

Density functional theory: Its origins, rise to prominence, and future

(2015) R. O. Jones   REVIEWS OF MODERN PHYSICS

Measurement of high exciton binding energy in the monolayer transition-metal dichalcogenides WS2 and WSe2

(2015) A.T. Hanbicki et al.   SOLID STATE COMMUNICATIONS

Pressure induced metallization with absence of structural transition in layered molybdenum diselenide

(2015) Zhao Zhao et al.   Nature Communications

Charge density wave transition in single-layer titanium diselenide

(2015) P Chen et al.   Nature Communications

Few-Layer MoS2: A Promising Layered Semiconductor

(2014) Rudren Ganatra et al.   ACS Nano

Emerging Device Applications for Semiconducting Two-Dimensional Transition Metal Dichalcogenides

(2014) Deep Jariwala et al.   ACS Nano

Elastic Properties of Chemical-Vapor-Deposited Monolayer MoS2, WS2, and Their Bilayer Heterostructures

(2014) Kai Liu et al.   NANO LETTERS

Pressure-induced semiconducting to metallic transition in multilayered molybdenum disulphide

(2014) Avinash P. Nayak et al.   Nature Communications

Monolayer behaviour in bulk ReS2 due to electronic and vibrational decoupling

(2014) Sefaattin Tongay et al.   Nature Communications

Interlayer Breathing and Shear Modes in Few-Trilayer MoS2 and WSe2

(2013) Yanyuan Zhao et al.   NANO LETTERS

Lattice dynamics in mono- and few-layer sheets of WS2 and WSe2

(2013) Weijie Zhao et al.   Nanoscale

The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets

(2013) Manish Chhowalla et al.   Nature Chemistry

Photoluminescence emission and Raman response of monolayer MoS_2, MoSe_2, and WSe_2

(2013) Philipp Tonndorf et al.   OPTICS EXPRESS

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

Identification of individual and few layers of WS2 using Raman Spectroscopy

(2013) Ayse Berkdemir et al.   Scientific Reports

Optical signature of symmetry variations and spin-valley coupling in atomically thin tungsten dichalcogenides

(2013) Hualing Zeng et al.   Scientific Reports

Random-phase approximation and its applications in computational chemistry and materials science

(2012) Xinguo Ren et al.   JOURNAL OF MATERIALS SCIENCE

Stable, Single-Layer MX2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure

(2012) C. Ataca et al.   Journal of Physical Chemistry C

Dimensional Reduction of a Layered Metal Chalcogenide into a 1D Near-IR Direct Band Gap Semiconductor

(2012) Yi-Hsin Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermally Driven Crossover from Indirect toward Direct Bandgap in 2D Semiconductors: MoSe2 versus MoS2

(2012) Sefaattin Tongay et al.   NANO LETTERS

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides

(2012) Qing Hua Wang et al.   Nature Nanotechnology

van der Waals interactions in density functional theory using Wannier functions: ImprovedC6andC3coefficients by a different approach

(2012) A. Ambrosetti et al.   PHYSICAL REVIEW B

Anharmonic suppression of charge density waves in 2H-NbS2

(2012) M. Leroux et al.   PHYSICAL REVIEW B

Thickness and strain effects on electronic structures of transition metal dichalcogenides: 2H-MX2semiconductors (M=Mo, W;X=S, Se, Te)

(2012) Won Seok Yun et al.   PHYSICAL REVIEW B

Quasiparticle band structure calculation of monolayer, bilayer, and bulk MoS2

(2012) Tawinan Cheiwchanchamnangij et al.   PHYSICAL REVIEW B

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Single-layer MoS2 transistors

(2011) B. Radisavljevic et al.   Nature Nanotechnology

Phonons in single-layer and few-layer MoS2and WS2

(2011) A. Molina-Sánchez et al.   PHYSICAL REVIEW B

High-throughput electronic band structure calculations: Challenges and tools

(2010) Wahyu Setyawan et al.   COMPUTATIONAL MATERIALS SCIENCE

Density functional theory and the band gap problem

(2010) John P. Perdew   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Growth and band gap determination of theZrSxSe2−xsingle crystal series

(2009) Mohamed Moustafa et al.   PHYSICAL REVIEW B

Effect of dimensionality on the charge-density wave in few-layer2H-NbSe2

(2009) Matteo Calandra et al.   PHYSICAL REVIEW B

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Density functional perturbation theory with spin-orbit coupling: Phonon band structure of lead

(2008) Matthieu J. Verstraete et al.   PHYSICAL REVIEW B

Van der Waals Interactions in DFT Made Easy by Wannier Functions

(2008) Pier Luigi Silvestrelli   PHYSICAL REVIEW LETTERS