Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms

Data Mining for New Two- and One-Dimensional Weakly Bonded Solids and Lattice-Commensurate Heterostructures

(2017) Gowoon Cheon et al.   NANO LETTERS

Efficient perovskite light-emitting diodes featuring nanometre-sized crystallites

(2017) Zhengguo Xiao et al.   Nature Photonics

High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials

(2017) Ioannis Petousis et al.   Scientific Data

Screened van der Waals correction to density functional theory for solids

(2017) Jianmin Tao et al.   PHYSICAL REVIEW MATERIALS

Controllable growth of layered selenide and telluride heterostructures and superlattices using molecular beam epitaxy

(2016) Suresh Vishwanath et al.   JOURNAL OF MATERIALS RESEARCH

Computational discovery of lanthanide doped and Co-doped Y3Al5O12 for optoelectronic applications

(2015) Kamal Choudhary et al.   APPLIED PHYSICS LETTERS

Ab-initio computations of electronic and transport properties of wurtzite aluminum nitride (w-AlN)

(2015) Ifeanyi H. Nwigboji et al.   MATERIALS CHEMISTRY AND PHYSICS

Optoelectronic response of spinels CdX2O4 with X = (Al, Ga, In) through the modified Becke–Johnson functional

(2014) M. Boujnah et al.   JOURNAL OF APPLIED PHYSICS

Dynamic computing random access memory

(2014) F L Traversa et al.   NANOTECHNOLOGY

Broadband optical properties of large-area monolayer CVD molybdenum disulfide

(2014) Wei Li et al.   PHYSICAL REVIEW B

A DFT study of BeX (X = S, Se, Te) semiconductor: Modified Becke Johnson (mBJ) potential

(2014) D. P. Rai et al.   SEMICONDUCTORS

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Electronic properties of III-nitride semiconductors: A first-principles investigation using the Tran-Blaha modified Becke-Johnson potential

(2013) Rafael B. Araujo et al.   JOURNAL OF APPLIED PHYSICS

AFLOW: An automatic framework for high-throughput materials discovery

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

Photonic design principles for ultrahigh-efficiency photovoltaics

(2012) Albert Polman et al.   NATURE MATERIALS

Tunable dielectric response of transition metals dichalcogenides MX2 (M=Mo, W; X=S, Se, Te): Effect of quantum confinement

(2012) Ashok Kumar et al.   PHYSICA B-CONDENSED MATTER

Optical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies

(2012) Jun Yan et al.   PHYSICAL REVIEW B

Performance of the modified Becke-Johnson potential for semiconductors

(2012) J. A. Camargo-Martínez et al.   PHYSICAL REVIEW B

Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials

(2012) Liping Yu et al.   PHYSICAL REVIEW LETTERS

Merits and limits of the modified Becke-Johnson exchange potential

(2011) David Koller et al.   PHYSICAL REVIEW B

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials

(2011) Wahyu Setyawan et al.   ACS Combinatorial Science

Half-Heusler topological insulators: A first-principles study with the Tran-Blaha modified Becke-Johnson density functional

(2010) Wanxiang Feng et al.   PHYSICAL REVIEW B

Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional

(2010) David J. Singh   PHYSICAL REVIEW B

Efficient Band Gap Prediction for Solids

(2010) M. K. Y. Chan et al.   PHYSICAL REVIEW LETTERS

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS