Density functional theory calculations of mechanical and electronic properties of W1−xTaxN6, W1−xMoxN6, and Mo1−xTaxN6 (0 ≤ x ≤ 1) alloys in a hexagonal structure

Mechanical and electronic properties of transition metal hexa-nitrides in hexagonal structure from density functional theory calculations

(2023) S.R. Kandel et al.   COMPUTATIONAL MATERIALS SCIENCE

Optoelectronic and mechanical properties of the orthogonal and tetragonal Cu2CdGe(SxSe1−x)4 semiconducting system via first principles methods

(2022) V. T. Barone et al.   JOURNAL OF APPLIED PHYSICS

Prediction of super hardness in transition metal hexa-nitrides from density functional theory computations

(2022) S.R. Kandel et al.   Materialia

Investigation of hardness in transition metal hexa-nitrides in cubic structure: A first-principles study

(2022) S.R. Kandel et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Stability, and electronic and optical properties of ternary nitride phases of MgSnN2: A first-principles study

(2021) B.B. Dumre et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

First Principles Density Functional Theory Prediction of the Crystal Structure and the Elastic Properties of Mo2ZrB2 and Mo2HfB2

(2020) Rachid Stefan Touzani et al.   Crystals

First principles investigation into the phase stability and enhanced hardness of TiN-ScN and TiN-YN alloys

(2019) V. Adhikari et al.   THIN SOLID FILMS

High-pressure phases and pressure-induced phase transition of MoN6 and ReN6

(2019) Qun Wei et al.   PHYSICS LETTERS A

Prediction of improved magnetization and stability in Fe16N2 through alloying

(2019) N. J. Szymanski et al.   JOURNAL OF APPLIED PHYSICS

Improved optoelectronic properties in CdSexTe1−x through controlled composition and short-range order

(2019) B.B. Dumre et al.   SOLAR ENERGY

A first-principles prediction of anisotropic elasticity and thermal properties of potential superhard WB 3

(2018) Weizong Bao et al.   CERAMICS INTERNATIONAL

Electronic and optical properties of vanadium oxides from first principles

(2018) N.J. Szymanski et al.   COMPUTATIONAL MATERIALS SCIENCE

First-principles study of mechanical and magnetic properties of transition metal (M) nitrides in the cubic M 4 N structure

(2018) V. Adhikari et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

A novel superhard tungsten nitride predicted by machine-learning accelerated crystal structure search

(2018) Kang Xia et al.   Science Bulletin

Hard and superhard materials: A computational perspective

(2018) Aria Mansouri Tehrani et al.   JOURNAL OF SOLID STATE CHEMISTRY

New multifunctional tungsten nitride with energetic N6 and extreme hardness predicted from first principles

(2017) Qian Li et al.   EPL

Efficient Rotation of Local Basis Functions Using Real Spherical Harmonics

(2016) S. Maintz et al.   ACTA PHYSICA POLONICA B

Thermal equation of state of silicon carbide

(2016) Yuejian Wang et al.   APPLIED PHYSICS LETTERS

Elastic constants of polycrystals with generally anisotropic crystals

(2016) Christopher M. Kube et al.   JOURNAL OF APPLIED PHYSICS

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

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

Pressure-induced transition in the multiferroicCoCr2O4spinel

(2015) I. Efthimiopoulos et al.   PHYSICAL REVIEW B

Optical and transport measurement and first-principles determination of the ScN band gap

(2015) Ruopeng Deng et al.   PHYSICAL REVIEW B

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

First-principles investigation of the structural, mechanical and electronic properties of the NbO-structured 3d, 4d and 5d transition metal nitrides

(2014) Z.T.Y. Liu et al.   COMPUTATIONAL MATERIALS SCIENCE

Mechanical properties and electronic structure of anti-ReO3 structured cubic nitrides, M3N, of d block transition metals M: An ab initio study

(2014) Xiuquan Zhou et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Electronic and bonding analysis of hardness in pyrite-type transition-metal pernitrides

(2014) Z. T. Y. Liu et al.   PHYSICAL REVIEW B

Structural, energetic and elastic properties of Cu2ZnSn(SxSe1−x)4 (x=1, 0.75, 0.5, 0.25, 0) alloys from first-principles computations

(2014) P.P. Gunaicha et al.   SOLAR ENERGY

An ab initio computational study of pure Zn3N2 and its native point defects and dopants Cu, Ag and Au

(2014) Nanke Jiang et al.   THIN SOLID FILMS

Structural, mechanical and electronic properties of 3d transition metal nitrides in cubic zincblende, rocksalt and cesium chloride structures: a first-principles investigation

(2013) Z T Y Liu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Microscopic theory of hardness and design of novel superhard crystals

(2012) Yongjun Tian et al.   INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS

Correlation between hardness and elastic moduli of the covalent crystals

(2011) Xue Jiang et al.   COMPUTATIONAL MATERIALS SCIENCE

Theoretical investigation on the transition-metal borides with Ta3B4-type structure: A class of hard and refractory materials

(2011) Naihua Miao et al.   COMPUTATIONAL MATERIALS SCIENCE

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

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

Accurate and efficient algorithm for Bader charge integration

(2011) Min Yu et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Strength and elastic moduli of TiN from radial x-ray diffraction under nonhydrostatic compression up to 45 GPa

(2010) Haihua Chen et al.   JOURNAL OF APPLIED PHYSICS

Elastic moduli of hard c-Zr3N4 from laser ultrasonic measurements

(2010) Andreas Zerr et al.   Physica Status Solidi-Rapid Research Letters

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER